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null, "symbol": "P31c" }, "detail": "AlIr-06Jia.tdb: 'Prototype Al28Ir9 (hP236, P31c)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al28Ir9", "strukturbericht": null, "pearson": "hP236", "space_group": { "number": null, "symbol": "P31c" }, "detail": "AlIr-07Abe.tdb: 'Prototype Al28Ir9 (hP236, P31c)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al28Ir9", "strukturbericht": null, "pearson": "hP236", "space_group": { "number": null, "symbol": "P31c" }, "detail": "AlIr-08Zha.tdb: 'Prototype Al28Ir9 (hP236, P31c)'" } ], "literature_values": 9 }, { "id": "phase:al-ir:al5ir2", "system": "AL-IR", "preferred_name": "AL5IR2", "tdb_names": [ "AL5IR2" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "no_structure_token" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Al2.75Ir", "strukturbericht": null, "pearson": 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"AlIr-08Abe.tdb: 'Prototype Al2.75Ir (cP60, P23)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al2.75Ir", "strukturbericht": null, "pearson": "cP60", "space_group": { "number": null, "symbol": "P23" }, "detail": "AlIr-08Zha.tdb: 'Prototype Al2.75Ir (cP60, P23)'" } ], "literature_values": 4 }, { "id": "phase:al-ir:fcc-4sl", "system": "AL-IR", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:AlIr-08Abe.tdb_model_is_partitioned", "order_disorder_ambiguity:AlIr-08Zha.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Al3Ir at x(IR)=0.2500", "material_id": "mp-aaaaadkg" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 14, "symbol": "P2_1/c" }, "detail": "on-hull MP Al9Ir2 at x(IR)=0.1818", "material_id": "mp-aaaaartr" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP AlIr at x(IR)=0.5000", "material_id": "mp-aaaaacun" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Al1 Ir1 at x(IR)=0.5000", "material_id": "oqmd-10480" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull OQMD Al2 Ir1 at x(IR)=0.3333", "material_id": "oqmd-1794461" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 88, "symbol": "I41/a" }, "detail": "on-hull OQMD Al21 Ir8 at x(IR)=0.2759", "material_id": "oqmd-2141564" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 14, "symbol": "P21/c" }, "detail": "on-hull OQMD Al9 Ir2 at x(IR)=0.1818", "material_id": "oqmd-27853" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "AlIr-08Abe.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "AlIr-08Zha.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" } ], "literature_values": 3 }, { "id": "phase:al-la:al11la3-alpha", "system": "AL-LA", "preferred_name": "AL11LA3_ALPHA", "tdb_names": [ "AL11LA3_ALPHA" ], "stoichiometry": { "AL": 0.7857142857142857, "LA": 0.21428571428571427 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 71, "symbol": "Immm" }, "detail": "on-hull MP La3Al11 at x(LA)=0.2143", "material_id": "mp-aaaaaykv" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 71, "symbol": "Immm" }, "detail": "on-hull OQMD Al11 La3 at x(LA)=0.2143", "material_id": "oqmd-10487" }, { "source": "tdb_comment", 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"mp-aaaaaykv" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 71, "symbol": "Immm" }, "detail": "on-hull OQMD Al11 La3 at x(LA)=0.2143", "material_id": "oqmd-10487" }, { "source": "name_token", "structure_type": "st:d1-3-al4ba-ti10", "prototype": "Al4Ba", "strukturbericht": "D1_3", "pearson": "tI10", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Strukturbericht/word 'D13' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d1-3-al4ba-ti10", "prototype": "Al4Ba", "strukturbericht": "D1_3", "pearson": "tI10", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for AL11LA3_D13: Al11La3-beta" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al4Ba", "strukturbericht": null, "pearson": "tI10", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "AlLa-01Cac.tdb: 'Prototype Al4Ba (tI10, I4/mmm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al4Ba", "strukturbericht": null, "pearson": "tI10", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "AlLa-06Zho.tdb: 'Prototype Al4Ba (tI10, I4/mmm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al4Ba", "strukturbericht": null, "pearson": "tI10", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "AlLa-18Lia.tdb: 'Prototype Al4Ba (tI10, I4/mmm)'" } ], "literature_values": 11 }, { "id": "phase:al-la:al53la22-c32", "system": "AL-LA", "preferred_name": "AL53LA22_C32", "tdb_names": [ "AL53LA22_C32" ], "stoichiometry": { "AL": 0.7066666666666667, "LA": 0.29333333333333333 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C32", "stoichiometry_contradicts_C32:AlLa-01Cac.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "name_token", "structure_type": "st:c32-alb2-hp3", "prototype": "AlB2", "strukturbericht": "C32", "pearson": "hP3", "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "Strukturbericht/word 'C32' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c32-alb2-hp3", "prototype": "AlB2", "strukturbericht": "C32", "pearson": "hP3", "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "Hallstedt 2025 mmc2 row for AL53LA22_C32: Al53La22 (also AlxLa, Al5La2)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": null, "symbol": "P6/mmm, AlxLa in Massalski, also Al5La2" }, "detail": "AlLa-01Cac.tdb: 'Prototype AlB2 (hP3, P6/mmm, AlxLa in Massalski, also Al5La2)'" } ], "literature_values": 4 }, { "id": "phase:al-la:al7la3-c32", "system": "AL-LA", "preferred_name": "AL7LA3_C32", "tdb_names": [ "AL7LA3_C32" ], "stoichiometry": { "AL": 0.7, "LA": 0.3 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C32", "stoichiometry_contradicts_C32:AlLa-00Yin.tdb", "stoichiometry_contradicts_C32:AlLa-06Zho.tdb", "stoichiometry_contradicts_C32:AlLa-18Lia.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 8 }, { "source": "name_token", "structure_type": "st:c32-alb2-hp3", "prototype": "AlB2", "strukturbericht": "C32", "pearson": "hP3", "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "Strukturbericht/word 'C32' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c32-alb2-hp3", "prototype": "AlB2", "strukturbericht": "C32", "pearson": "hP3", "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "Hallstedt 2025 mmc2 row for AL7LA3_C32: Al7La3 (also AlxLa, Al5La2)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": null, "symbol": "P6/mmm, AlxLa in Massalski, also Al5La2" }, "detail": "AlLa-00Yin.tdb: 'Prototype AlB2 (hP3, P6/mmm, AlxLa in Massalski, also Al5La2)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": null, "symbol": "P6/mmm, AlxLa in Massalski, also Al5La2" }, "detail": "AlLa-06Zho.tdb: 'Prototype AlB2 (hP3, P6/mmm, AlxLa in Massalski, also Al5La2)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AlB2", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": null, "symbol": "P6/mmm, AlxLa in Massalski, also Al5La2" }, "detail": "AlLa-18Lia.tdb: 'Prototype AlB2 (hP3, P6/mmm, AlxLa in Massalski, also Al5La2)'" } ], "literature_values": 8 }, { "id": "phase:al-li:alli2", "system": "AL-LI", "preferred_name": "ALLI2", "tdb_names": [ "ALLI2" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_compound_differs_from_site_ratios", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:gali2-oc12", "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "Hallstedt 2025 mmc2 row for ALLI2: AlLi2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "AlLi-20Lon.tdb: 'Prototype GaLi2 (oC12, Cmcm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "AlLi-23Cui-reg2.tdb: 'Prototype GaLi2 (oC12, Cmcm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "AlLi-23Cui-reg3.tdb: 'Prototype GaLi2 (oC12, Cmcm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "GaLi2", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "AlLi-24Liu.tdb: 'Prototype GaLi2 (oC12, Cmcm)'" } ], "literature_values": 8 }, { "id": "phase:al-li:bcc-4sl", "system": "AL-LI", "preferred_name": "BCC_4SL", "tdb_names": [ "BCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:AlLi-07Hal-condensed.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-07Hal.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-20Lon.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-23Cui-reg2.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-23Cui-reg3.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:BCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull MP Li2Al at x(LI)=0.6667", "material_id": "mp-aaacqxbl" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Li3Al2 at x(LI)=0.6000", "material_id": "mp-aaaaaykw" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "on-hull MP LiAl at x(LI)=0.5000", "material_id": "mp-aaaaabpb" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "on-hull OQMD Al1 Li1 at x(LI)=0.5000", "material_id": "oqmd-2012" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Al2 Li3 at x(LI)=0.6000", "material_id": "oqmd-10488" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 164, "symbol": "P-3m1" }, "detail": "on-hull OQMD Al4 Li5 at x(LI)=0.5556", "material_id": "oqmd-2131770" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 12, "symbol": "C2/m" }, "detail": "on-hull OQMD Al4 Li9 at x(LI)=0.6923", "material_id": "oqmd-654950" }, { "source": "literature_printed", "structure_type": null, "prototype": "NaTl", "strukturbericht": null, "pearson": "cF16", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 19 }, { "source": "name_token", "structure_type": "st:a2-w-ci2", "prototype": "W", "strukturbericht": "A2", "pearson": "cI2", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Strukturbericht/word 'A2' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:b32-natl-cf16", "prototype": "NaTl", "strukturbericht": "B32", "pearson": "cF16", "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "Hallstedt 2025 mmc2 row for BCC_4SL: AlLi" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlLi-07Hal-condensed.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlLi-07Hal.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlLi-20Lon.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlLi-23Cui-reg2.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlLi-23Cui-reg3.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" } ], "literature_values": 19 }, { "id": "phase:al-li:fcc-4sl", "system": "AL-LI", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:AlLi-07Hal-condensed.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-07Hal.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-20Lon.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-23Cui-reg2.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-23Cui-reg3.tdb_model_is_partitioned", "order_disorder_ambiguity:AlLi-24Liu.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:FCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: Ag3Mg, Al3Li, AlNi3, AlPt3, Au3Cu, AuCu3, Co3Pt, CoPt3, Cr3Pt, CrPt3, Cu3Pt, FeNi3, Fe3Pt, FePt3, MnNi3, Ni3Pt, NiPt3, Ni3Si (beta-1)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-07Hal-condensed.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-07Hal.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-20Lon.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-23Cui-reg2.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-23Cui-reg3.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlLi-24Liu.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:al-mg:al8mg5-beta", "system": "AL-MG", "preferred_name": "AL8MG5_BETA", "tdb_names": [ "AL8MG5_BETA" ], "stoichiometry": { "AL": 0.6153846153846154, "MG": 0.38461538461538464 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-93Zuo.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" } ], "literature_values": 9 }, { "id": "phase:al-mg:almg-beta", "system": "AL-MG", "preferred_name": "ALMG_BETA", "tdb_names": [ "ALMG_BETA" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 15 }, { "source": "sgte_mmc2", "structure_type": "st:al45mg28-cf1832", "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "Hallstedt 2025 mmc2 row for ALMG_BETA: Al45Mg28" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-05Zho.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-12Tan.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-13Tok.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-20Shi.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-23Hal.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-86Lud.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-90Sau.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-98Lia-LB.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al45Mg28", "strukturbericht": null, "pearson": "cF1832", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlMg-98Zak.tdb: 'Prototype Al45Mg28 (cF1832, Fd-3m)'" } ], "literature_values": 15 }, { "id": "phase:al-mg:almg-eps", "system": "AL-MG", "preferred_name": "ALMG_EPS", "tdb_names": [ "ALMG_EPS" ], "stoichiometry": null, "review_reasons": [ "models_disagree_on_composition", "name_has_descriptive_tokens:EPS", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 148, "symbol": "R-3" }, "detail": "on-hull OQMD Al30 Mg23 at x(MG)=0.4340", "material_id": "oqmd-10496" }, { "source": "literature_printed", "structure_type": null, "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 5 }, { "source": "sgte_mmc2", "structure_type": "st:al30mg23-hr53", "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": 148, "symbol": "R-3" }, "detail": "Hallstedt 2025 mmc2 row for ALMG_EPS: Al30Mg23 (possibly same as R-(Co,Cr,Mo))" }, { "source": "sgte_mmc2", "structure_type": "st:r-co-cr-mo-hr53", "prototype": "R-(Co,Cr,Mo)", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": 148, "symbol": "R-3" }, "detail": "Hallstedt 2025 mmc2 row for ALMG_EPS: Al30Mg23" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": null, "symbol": "R-3" }, "detail": "AlMg-05Zho.tdb: 'Prototype Al30Mg23 (hR53, R-3), possibly same as R-(Co,Cr,Mo)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": null, "symbol": "R-3" }, "detail": "AlMg-12Tan.tdb: 'Prototype Al30Mg23 (hR53, R-3), possibly same as R-(Co,Cr,Mo)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": null, "symbol": "R-3" }, "detail": "AlMg-13Tok.tdb: 'Prototype Al30Mg23 (hR53, R-3), possibly same as R-(Co,Cr,Mo)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al30Mg23", "strukturbericht": null, "pearson": "hR53", "space_group": { "number": null, "symbol": "R-3" }, "detail": "AlMg-20Shi.tdb: 'Prototype Al30Mg23 (hR53, R-3), possibly same as 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null, "detail": "Hallstedt 2025 mmc2 row for ALMG_ZETA: Al52Mg47" } ], "literature_values": 4 }, { "id": "phase:al-mn:al11mn4-ht", "system": "AL-MN", "preferred_name": "AL11MN4_HT", "tdb_names": [ "AL11MN4_HT" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 2, "symbol": "P-1" }, "detail": "on-hull MP Mn4Al11 at x(MN)=0.2667", "material_id": "mp-aaaaaefw" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 2, "symbol": "P-1" }, "detail": "on-hull OQMD Al11 Mn4 at x(MN)=0.2667", "material_id": "oqmd-2782" }, { "source": "sgte_mmc2", "structure_type": "st:al3mn-op156", "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row for AL11MN4_HT: Al11Mn4-HT (Al3Mn)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "AlMn-07Du.tdb: 'Prototype Al3Mn (oP156, Pnma)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "AlMn-12Dju.tdb: 'Prototype Al3Mn (oP156, Pnma)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "AlMn-17Cui.tdb: 'Prototype Al3Mn (oP156, Pnma)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "AlMn-18Zhe-mod.tdb: 'Prototype Al3Mn (oP156, Pnma)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Mn", "strukturbericht": null, "pearson": "oP156", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "AlMn-18Zhe.tdb: 'Prototype Al3Mn (oP156, Pnma)'" } ], "literature_values": 0 }, { "id": "phase:al-mn:al4mn-lambda", "system": "AL-MN", "preferred_name": "AL4MN_LAMBDA", "tdb_names": [ "AL4MN_LAMBDA" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:lambda-al4mn-hp586", "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": 176, "symbol": "P6_3/m" }, "detail": "Hallstedt 2025 mmc2 row for AL4MN_LAMBDA: lambda-Al4Mn" }, { "source": "tdb_comment", "structure_type": null, "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": null, "symbol": "P6_3/m" }, "detail": "AlMn-07Du.tdb: 'Prototype lambda-Al4Mn (hP586, P6_3/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": null, "symbol": "P6_3/m" }, "detail": "AlMn-12Dju.tdb: 'Prototype lambda-Al4Mn (hP586, P6_3/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": null, "symbol": "P6_3/m" }, "detail": "AlMn-17Cui.tdb: 'Prototype lambda-Al4Mn (hP586, P6_3/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": null, "symbol": "P6_3/m" }, "detail": "AlMn-18Zhe-mod.tdb: 'Prototype lambda-Al4Mn (hP586, P6_3/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "lambda-Al4Mn", "strukturbericht": null, "pearson": "hP586", "space_group": { "number": null, "symbol": "P6_3/m" }, "detail": "AlMn-18Zhe.tdb: 'Prototype lambda-Al4Mn (hP586, P6_3/m)'" } ], "literature_values": 0 }, { "id": "phase:al-mn:al4mn-mu", "system": "AL-MN", "preferred_name": "AL4MN_MU", "tdb_names": [ "AL4MN_MU" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_D8_5", "sgte_mmc2_row_disagrees_with_name:AL4MN_MU", "site_ratios_contradict_D8_5:AlMn-17Cui.tdb", "stoichiometry_contradicts_D8_5:AlMn-07Du.tdb", "stoichiometry_contradicts_D8_5:AlMn-12Dju.tdb", "stoichiometry_contradicts_D8_5:AlMn-18Zhe-mod.tdb", "stoichiometry_contradicts_D8_5:AlMn-18Zhe.tdb", "stoichiometry_contradicts_D8_5:AlMn-19Mie.tdb", "stoichiometry_contradicts_D8_5:AlMn-92Jan.tdb", "stoichiometry_contradicts_D8_5:AlMn-98Jan.tdb", "stoichiometry_contradicts_D8_5:AlMn-99Liu-LB.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:d8-5-fe7w6-hr13", "prototype": "Fe7W6", "strukturbericht": "D8_5", "pearson": "hR13", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Strukturbericht/word 'D85' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:mu-al4mn-hp574", "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for AL4MN_MU: mu-Al4Mn" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-07Du.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-12Dju.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-17Cui.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-18Zhe-mod.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-18Zhe.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-19Mie.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-92Jan.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-98Jan.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "mu-Al4Mn", "strukturbericht": null, "pearson": "hP574", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlMn-99Liu-LB.tdb: 'Prototype mu-Al4Mn (hP574, P6_3/mmc)'" } ], "literature_values": 15 }, { "id": "phase:al-mn:bcc-4sl", "system": "AL-MN", "preferred_name": "BCC_4SL", "tdb_names": [ "BCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:AlMn-12Dju.tdb_model_is_partitioned", "order_disorder_ambiguity:AlMn-18Zhe-mod.tdb_model_is_partitioned", "order_disorder_ambiguity:AlMn-18Zhe.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:BCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "name_token", "structure_type": "st:a2-w-ci2", "prototype": "W", "strukturbericht": "A2", "pearson": "cI2", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Strukturbericht/word 'A2' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:b2-cscl-cp2", "prototype": "CsCl", "strukturbericht": "B2", "pearson": "cP2", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for BCC_4SL: AlFe, AlMn, AlNi, NiTi" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlMn-12Dju.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlMn-18Zhe-mod.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlMn-18Zhe.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" } ], "literature_values": 0 }, { "id": "phase:al-mn:fcc-4sl", "system": "AL-MN", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:AlMn-12Dju.tdb_model_is_partitioned", "order_disorder_ambiguity:AlMn-18Zhe-mod.tdb_model_is_partitioned", "order_disorder_ambiguity:AlMn-18Zhe.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlMn-12Dju.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlMn-18Zhe-mod.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP4, P4/mmm" }, "detail": "AlMn-18Zhe.tdb: 'Prototype AuCu (L1_0, tP4, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:al-mo:al4mo", "system": "AL-MO", "preferred_name": "AL4MO", "tdb_names": [ "AL4MO" ], "stoichiometry": { "AL": 0.8, "MO": 0.2 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Al17Mo4", "strukturbericht": null, "pearson": "mC84", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 14 }, { "source": "sgte_mmc2", "structure_type": "st:al17mo4-mc84", "prototype": "Al17Mo4", "strukturbericht": null, "pearson": "mC84", "space_group": { "number": 5, "symbol": "C2" }, "detail": "Hallstedt 2025 mmc2 row for AL4MO: Al4Mo" }, { "source": "sgte_mmc2", "structure_type": "st:al4w-mc30", "prototype": "Al4W", "strukturbericht": null, "pearson": "mC30", "space_group": { "number": 8, "symbol": "Cm" }, "detail": "Hallstedt 2025 mmc2 row for AL4MO: Al4Mo" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al4W", "strukturbericht": null, 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"printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:alte", "prototype": "(AlTe)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for ALTE: AlTe" } ], "literature_values": 7 }, { "id": "phase:al-th:al3th2", "system": "AL-TH", "preferred_name": "AL3TH2", "tdb_names": [ "AL3TH2" ], "stoichiometry": { "AL": 0.6, "TH": 0.4 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Al3Th2)", "strukturbericht": null, "pearson": "tP20", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:al3th2-tp20", "prototype": "(Al3Th2)", "strukturbericht": null, "pearson": "tP20", "space_group": null, "detail": "Hallstedt 2025 mmc2 row for AL3TH2: Al3Th2" } ], "literature_values": 6 }, { "id": "phase:al-ti:al11ti5-d023", "system": "AL-TI", "preferred_name": "AL11TI5_D023", "tdb_names": [ "AL11TI5_D023" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_D0_23", "stoichiometry_contradicts_D0_23:AlTi-98Sau-LB.tdb" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I4_1/amd" }, "detail": "on-hull MP TiAl2 at x(TI)=0.3333", "material_id": "mp-aaabghuv" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I41/amd" }, "detail": "on-hull OQMD Al2 Ti1 at x(TI)=0.3333", "material_id": "oqmd-18487" }, { "source": "literature_printed", "structure_type": null, "prototype": "Al3Zr", "strukturbericht": null, "pearson": "tI16", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 9 }, { "source": "name_token", "structure_type": "st:d0-23-al3zr-ti16", "prototype": "Al3Zr", "strukturbericht": "D0_23", "pearson": "tI16", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Strukturbericht/word 'D023' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d0-23-al3zr-ti16", "prototype": "Al3Zr", "strukturbericht": "D0_23", "pearson": "tI16", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for AL11TI5_D023: Al11Ti5 (delta) ?? (structure uncertain?)" }, { "source": "sgte_mmc2", "structure_type": "st:d0-23-al3zr-ti16", "prototype": "Al3Zr", "strukturbericht": "D0_23", "pearson": "tI16", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for AL11TI5_D023: Al11Ti5 (zeta), see also Al5Ti2" }, { "source": "tdb_comment", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": null, "detail": "AlTi-24Lia.tdb: 'Prototype Al3Zr (tI16)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Zr", "strukturbericht": null, "pearson": "tI16", "space_group": { "number": null, "symbol": "I4/mmm, also called delta" }, "detail": "AlTi-98Sau-LB.tdb: 'Prototype Al3Zr (tI16, I4/mmm, also called delta)'" } ], "literature_values": 9 }, { "id": "phase:al-ti:alm3-d019", "system": "AL-TI", "preferred_name": "ALM3_D019", "tdb_names": [ "ALM3_D019" ], "stoichiometry": null, "review_reasons": [ "unrecognised_name_tokens:ALM3" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Ti3Al at x(TI)=0.7500", "material_id": "mp-aaaaacsd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Al1 Ti3 at x(TI)=0.7500", "material_id": "oqmd-10598" }, { "source": "name_token", "structure_type": "st:d0-19-ni3sn-hp8", "prototype": "Ni3Sn", "strukturbericht": "D0_19", "pearson": "hP8", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'D019' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CdMg3", "strukturbericht": null, "pearson": "hP8", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "AlTi-98Sau-LB.tdb: 'Prototype CdMg3 (hP8, P6_3/mmc)'" } ], "literature_values": 2 }, { "id": "phase:al-ti:bcc-4sl", "system": "AL-TI", "preferred_name": "BCC_4SL", "tdb_names": [ "BCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:AlTi-24Lia.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Ti3Al at x(TI)=0.7500", "material_id": "mp-aaaaacsd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Al1 Ti3 at x(TI)=0.7500", "material_id": "oqmd-10598" }, { "source": "name_token", "structure_type": "st:a2-w-ci2", "prototype": "W", "strukturbericht": "A2", "pearson": "cI2", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Strukturbericht/word 'A2' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "AlTi-24Lia.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" } ], "literature_values": 0 }, { "id": "phase:al-ti:fcc-4sl", "system": "AL-TI", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:AlTi-00Ohn.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:FCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull MP TiAl at x(TI)=0.5000", "material_id": "mp-aaaaacxd" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I4_1/amd" }, "detail": "on-hull MP TiAl2 at x(TI)=0.3333", "material_id": "mp-aaabghuv" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull MP TiAl3 at x(TI)=0.2500", "material_id": "mp-aaabexdj" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull OQMD Al1 Ti1 at x(TI)=0.5000", "material_id": "oqmd-18721" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I41/amd" }, "detail": "on-hull OQMD Al2 Ti1 at x(TI)=0.3333", "material_id": "oqmd-18487" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull OQMD Al3 Ti1 at x(TI)=0.2500", "material_id": "oqmd-2170264" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-0-aucu-tp4", "prototype": "AuCu", "strukturbericht": "L1_0", "pearson": "tP4", "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: AlTi, AuCu, CoPt, CrPt, FeNi, FePt, MnNi" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP2, P4/mmm" }, "detail": "AlTi-00Ohn.tdb: 'Prototype AuCu (L1_0, tP2, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:al-ti:hcp-4sl", "system": "AL-TI", "preferred_name": "HCP_4SL", "tdb_names": [ "HCP_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:AlTi-00Ohn.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Ti3Al at x(TI)=0.7500", "material_id": "mp-aaaaacsd" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull MP TiAl at x(TI)=0.5000", "material_id": "mp-aaaaacxd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull OQMD Al1 Ti1 at x(TI)=0.5000", "material_id": "oqmd-18721" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Al1 Ti3 at x(TI)=0.7500", "material_id": "oqmd-10598" }, { "source": "name_token", "structure_type": "st:a3-mg-hp2", "prototype": "Mg", "strukturbericht": "A3", "pearson": "hP2", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'A3' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCd", "strukturbericht": null, "pearson": "B19", "space_group": { "number": null, "symbol": "oP4, Pmma" }, "detail": "AlTi-00Ohn.tdb: 'Prototype AuCd (B19, oP4, Pmma) and CdMg3 (D0_19, hP8, P6_3/mmc)'" } ], "literature_values": 0 }, { "id": "phase:al-u:al2u-c15", "system": "AL-U", "preferred_name": "AL2U_C15", "tdb_names": [ "AL2U_C15" ], "stoichiometry": { "AL": 0.6666666666666666, "U": 0.3333333333333333 }, "review_reasons": [ "assessment_declared_blocked_by:name_suggests_C15_but_dft_space_group_194", "name_suggests_C15_but_dft_space_group_194" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP UAl2 at x(U)=0.3333", "material_id": "mp-aaabgkvg" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Al2 U1 at x(U)=0.3333", "material_id": "oqmd-18476" }, { "source": "literature_printed", "structure_type": null, "prototype": "Cu2Mg", "strukturbericht": null, "pearson": "cF24", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 13 }, { "source": "name_token", "structure_type": "st:c15-cu2mg-cf24", "prototype": "Cu2Mg", "strukturbericht": "C15", "pearson": "cF24", "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "Strukturbericht/word 'C15' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c15-cu2mg-cf24", "prototype": "Cu2Mg", "strukturbericht": "C15", "pearson": "cF24", "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "Hallstedt 2025 mmc2 row for AL2U_C15: Al2U" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cu2Mg", "strukturbericht": null, "pearson": "cF24", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlU-08Wan.tdb: 'Prototype Cu2Mg (cF24, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cu2Mg", "strukturbericht": null, "pearson": "cF24", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlU-10Sed.tdb: 'Prototype Cu2Mg (cF24, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cu2Mg", "strukturbericht": null, "pearson": "cF24", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "AlU-10Zha.tdb: 'Prototype Cu2Mg (cF24, Fd-3m)'" } ], "literature_values": 13 }, { "id": "phase:al-u:al4u-beta", "system": "AL-U", "preferred_name": "AL4U_BETA", "tdb_names": [ "AL4U_BETA" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:al4u-beta", "prototype": "(Al4U-beta)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for AL4U_BETA: Al4U-beta" } ], "literature_values": 5 }, { "id": "phase:al-u:u-tetragonal", "system": "AL-U", "preferred_name": "TETRAGONAL_U", "tdb_names": [ "TETRAGONAL_U" ], "stoichiometry": null, "review_reasons": [ "name_has_descriptive_tokens:TETRAGONAL", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:a-b-beta-u-tp30", "prototype": "beta-U", "strukturbericht": "A_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Hallstedt 2025 mmc2 row for TETRAGONAL_U: beta-U" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "AlU-08Wan.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "AlU-10Sed.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "AlU-10Zha.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" } ], "literature_values": 4 }, { "id": "phase:al-w:al77w23", "system": "AL-W", "preferred_name": "AL77W23", "tdb_names": [ "AL77W23" ], "stoichiometry": { "AL": 0.77, "W": 0.23 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:al77w23", "prototype": "(Al77W23)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for AL77W23: Al77W23" } ], "literature_values": 4 }, { "id": "phase:al-w:al7w3", "system": "AL-W", "preferred_name": "AL7W3", "tdb_names": [ "AL7W3" ], "stoichiometry": { "AL": 0.7, "W": 0.3 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:al7w3", "prototype": "(Al7W3)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for AL7W3: Al7W3" } ], "literature_values": 4 }, { "id": "phase:al-y:al3y", "system": "AL-Y", "preferred_name": "AL3Y", "tdb_names": [ "AL3Y" ], "stoichiometry": { "AL": 0.75, "Y": 0.25 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the 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"CD6GD", "tdb_names": [ "CD6GD" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_compound_differs_from_site_ratios", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 13 }, { "source": "sgte_mmc2", "structure_type": "st:cd6y-ci184", "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": 204, "symbol": "Im-3" }, "detail": "Hallstedt 2025 mmc2 row for CD6GD: Cd6Gd" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": null, "symbol": "Im-3" }, "detail": "CdGd-01Kur.tdb: 'Prototype Cd6Y (cI184, Im-3)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": null, "symbol": "Im-3" }, "detail": "CdGd-19Liu.tdb: 'Prototype Cd6Y (cI184, Im-3)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": null, "symbol": "Im-3" }, "detail": "CdGd-24Azz.tdb: 'Prototype Cd6Y (cI184, Im-3)'" } ], "literature_values": 17 }, { "id": "phase:cd-gd:cd8gd", "system": "CD-GD", "preferred_name": "CD8GD", "tdb_names": [ "CD8GD" ], "stoichiometry": { "CD": 0.8888888888888888, "GD": 0.1111111111111111 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Cd8Gd)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 9 }, { "source": "sgte_mmc2", "structure_type": "st:cd8gd", "prototype": "(Cd8Gd)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD8GD: Cd8Gd" } ], "literature_values": 10 }, { "id": "phase:cd-in:cd3in", "system": "CD-IN", "preferred_name": "CD3IN", "tdb_names": [ "CD3IN" ], "stoichiometry": { "CD": 0.75, "IN": 0.25 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:cd3in", "prototype": "(Cd3In)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD3IN: Cd3In" } ], "literature_values": 0 }, { "id": "phase:cd-mg:hcp-4sl", "system": "CD-MG", "preferred_name": "HCP_4SL", "tdb_names": [ "HCP_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:CdMg-12Ren.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:HCP_4SL", "sgte_mmc2_rows_disagree", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 187, "symbol": "P-6m2" }, "detail": "on-hull MP Mg149Cd at x(MG)=0.9933", "material_id": "mp-aaacplvh" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull MP Mg2Cd at x(MG)=0.6667", "material_id": "mp-aaackhrx" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Mg3Cd at x(MG)=0.7500", "material_id": "mp-aaaabtcs" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 38, "symbol": "Amm2" }, "detail": "on-hull MP MgCd at x(MG)=0.5000", "material_id": "mp-aaacdrdy" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull MP MgCd2 at x(MG)=0.3333", "material_id": "mp-aaackhmh" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP MgCd3 at x(MG)=0.2500", "material_id": "mp-aaaabtct" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 51, "symbol": "Pmma" }, "detail": "on-hull OQMD Cd1 Mg1 at x(MG)=0.5000", "material_id": "oqmd-17057" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull OQMD Cd1 Mg3 at x(MG)=0.7500", "material_id": "oqmd-17058" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Cd3 Mg1 at x(MG)=0.2500", "material_id": "oqmd-349452" }, { "source": "literature_printed", "structure_type": null, "prototype": "AuCd", "strukturbericht": null, "pearson": "oP4", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "name_token", "structure_type": "st:a3-mg-hp2", "prototype": "Mg", "strukturbericht": "A3", "pearson": "hP2", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'A3' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:b19-aucd-op4", "prototype": "AuCd", "strukturbericht": "B19", "pearson": "oP4", "space_group": { "number": 51, "symbol": "Pmma" }, "detail": "Hallstedt 2025 mmc2 row for HCP_4SL: CdMg" }, { "source": "sgte_mmc2", "structure_type": "st:d0-19-ni3sn-hp8", "prototype": "Ni3Sn", "strukturbericht": "D0_19", "pearson": "hP8", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for HCP_4SL: Cd3Mg, CdMg3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCd", "strukturbericht": null, "pearson": "B19", "space_group": { "number": null, "symbol": "oP4, Pmma" }, "detail": "CdMg-12Ren.tdb: 'Prototype AuCd (B19, oP4, Pmma) and CdMg3 (D0_19, hP8, P6_3/mmc)'" } ], "literature_values": 13 }, { "id": "phase:cd-pr:cd2pr", "system": "CD-PR", "preferred_name": "CD2PR", "tdb_names": [ "CD2PR" ], "stoichiometry": { "CD": 0.6666666666666666, "PR": 0.3333333333333333 }, "review_reasons": [ "mp_oqmd_space_groups_differ", "no_structure_token" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "on-hull MP PrCd2 at x(PR)=0.3333", "material_id": "mp-aaaaadlk" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 10, "symbol": "P2/m" }, "detail": "on-hull OQMD Cd2 Pr1 at x(PR)=0.3333", "material_id": "oqmd-1966356" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd2Ce", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": null, "symbol": "P-3m1" }, "detail": "CdPr-14Rei.tdb: 'Prototype Cd2Ce (hP3, P-3m1)'" } ], "literature_values": 5 }, { "id": "phase:cd-pu:cd2pu", "system": "CD-PU", "preferred_name": "CD2PU", "tdb_names": [ "CD2PU" ], "stoichiometry": { "CD": 0.6666666666666666, "PU": 0.3333333333333333 }, "review_reasons": [ "no_on_hull_entry_in_mp", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "on-hull OQMD Cd2 Pu1 at x(PU)=0.3333", "material_id": "oqmd-1879694" }, { "source": "sgte_mmc2", "structure_type": "st:cd2pu", "prototype": "(Cd2Pu)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD2PU: Cd2Pu" } ], "literature_values": 2 }, { "id": "phase:cd-pu:cd6pu", "system": "CD-PU", "preferred_name": "CD6PU", "tdb_names": [ "CD6PU" ], "stoichiometry": { "CD": 0.8571428571428571, "PU": 0.14285714285714285 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:cd6pu", "prototype": "(Cd6Pu)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD6PU: Cd6Pu" }, { "source": "sgte_mmc2", "structure_type": "st:cd6y-ci184", "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": 204, "symbol": "Im-3" }, "detail": "Hallstedt 2025 mmc2 row for CD6PU: Cd6Pu" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": null, "symbol": "Im-3" }, "detail": "CdPu-16Hua.tdb: 'Prototype Cd6Y (cI184, Im-3)'" } ], "literature_values": 2 }, { "id": "phase:cd-pu:pu-alpha", "system": "CD-PU", "preferred_name": "ALPHA_PU", "tdb_names": [ "ALPHA_PU" ], "stoichiometry": { "PU": 1.0 }, "review_reasons": [ "no_structure_token", "unary_composition" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:alpha-pu-mp16", "prototype": "alpha-Pu", "strukturbericht": null, "pearson": "mP16", "space_group": { "number": 11, "symbol": "P2_1/m" }, "detail": "Hallstedt 2025 mmc2 row for ALPHA_PU: Pu (alpha)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "alpha-Pu", "strukturbericht": null, "pearson": "mP16", "space_group": { "number": null, "symbol": "P2_1/m" }, "detail": "CdPu-16Hua.tdb: 'Prototype alpha-Pu (mP16, P2_1/m)'" } ], "literature_values": 0 }, { "id": "phase:cd-pu:pu-beta", "system": "CD-PU", "preferred_name": "BETA_PU", "tdb_names": [ "BETA_PU" ], "stoichiometry": { "PU": 1.0 }, "review_reasons": [ "no_structure_token", "unary_composition" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:beta-pu-mc34", "prototype": "beta-Pu", "strukturbericht": null, "pearson": "mC34", "space_group": { "number": 12, "symbol": "C2/m" }, "detail": "Hallstedt 2025 mmc2 row for BETA_PU: Pu (beta)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-Pu", "strukturbericht": null, "pearson": "mC34", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CdPu-16Hua.tdb: 'Prototype beta-Pu (mC34, C2/m)'" } ], "literature_values": 0 }, { "id": "phase:cd-pu:pu-gamma", "system": "CD-PU", "preferred_name": "GAMMA_PU", "tdb_names": [ "GAMMA_PU" ], "stoichiometry": { "PU": 1.0 }, "review_reasons": [ "no_structure_token", "unary_composition" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:gamma-pu-of8", "prototype": "gamma-Pu", "strukturbericht": null, "pearson": "oF8", "space_group": { "number": 70, "symbol": "Fddd" }, "detail": "Hallstedt 2025 mmc2 row for GAMMA_PU: Hg4In, Pu (gamma)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "gamma-Pu", "strukturbericht": null, "pearson": "oF8", "space_group": { "number": null, "symbol": "Fddd" }, "detail": "CdPu-16Hua.tdb: 'Prototype gamma-Pu (oF8, Fddd)'" } ], "literature_values": 0 }, { "id": "phase:cd-yb:cd2yb", "system": "CD-YB", "preferred_name": "CD2YB_HT", "tdb_names": [ "CD2YB_HT" ], "stoichiometry": { "CD": 0.6666666666666666, "YB": 0.3333333333333333 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 74, "symbol": "Imma" }, "detail": "on-hull OQMD Cd2 Yb1 at x(YB)=0.3333", "material_id": "oqmd-1377351" }, { "source": "sgte_mmc2", "structure_type": "st:cd2yb", "prototype": "(Cd2Yb)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD2YB_HT: Cd2Yb" } ], "literature_values": 0 }, { "id": "phase:cd-yb:cd57yb10", "system": "CD-YB", "preferred_name": "CD57YB10", "tdb_names": [ "CD57YB10" ], "stoichiometry": { "CD": 0.8507462686567164, "YB": 0.14925373134328357 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Cd5.7Yb)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:cd5-7yb", "prototype": "(Cd5.7Yb)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD57YB10: Cd5.7Yb" } ], "literature_values": 6 }, { "id": "phase:cd-yb:cd6yb", "system": "CD-YB", "preferred_name": "CD6YB", "tdb_names": [ "CD6YB" ], "stoichiometry": { "CD": 0.8571428571428571, "YB": 0.14285714285714285 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:cd6y-ci184", "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": 204, "symbol": "Im-3" }, "detail": "Hallstedt 2025 mmc2 row for CD6YB: Cd6Yb (alt. Cd6Yb)" }, { "source": "sgte_mmc2", "structure_type": "st:cd6yb-ci168", "prototype": "Cd6Yb", "strukturbericht": null, "pearson": "cI168", "space_group": { "number": 197, "symbol": "I23" }, "detail": "Hallstedt 2025 mmc2 row for CD6YB: Cd6Yb (alt. Cd6Y)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cd6Y", "strukturbericht": null, "pearson": "cI184", "space_group": { "number": null, "symbol": "Im-3" }, "detail": "CdYb-17Kal.tdb: 'Prototype Cd6Y (cI184, Im-3) and/or Cd6Yb (cI168, I23)'" } ], "literature_values": 4 }, { "id": "phase:cd-yb:cd8yb3", "system": "CD-YB", "preferred_name": "CD8YB3", "tdb_names": [ "CD8YB3" ], "stoichiometry": { "CD": 0.7272727272727273, "YB": 0.2727272727272727 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Cd8Yb3)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:cd8yb3", "prototype": "(Cd8Yb3)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CD8YB3: Cd8Yb3" } ], "literature_values": 4 }, { "id": "phase:ce-co:ce2co17", "system": "CE-CO", "preferred_name": "CE2CO17", "tdb_names": [ "CE2CO17" ], "stoichiometry": { "CE": 0.10526315789473684, "CO": 0.8947368421052632 }, "review_reasons": [ "no_structure_token", "sgte_mmc2_row_disagrees_with_dft", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Ce2Co17 at x(CO)=0.8947", "material_id": "mp-aaackxma" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Ce2 Co17 at x(CO)=0.8947", "material_id": "oqmd-29048" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CE2CO17: Ce2Co17 (low T), see also Th2Zn17" }, { "source": "sgte_mmc2", "structure_type": "st:th2zn17-hr19", "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for CE2CO17: Ce2Co17 (high T), see also Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "CeCo-19Xu.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc, ht) and Th2Zn17 (hR19, R-3m, lt)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "CeCo-24Liu.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc, ht) and Th2Zn17 (hR19, R-3m, lt)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "CeCo-98Su.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc, ht) and Th2Zn17 (hR19, R-3m, lt)'" } ], "literature_values": 10 }, { "id": "phase:ce-co:ce2co7", "system": "CE-CO", "preferred_name": "CE2CO7", "tdb_names": [ "CE2CO7" ], "stoichiometry": { "CE": 0.2222222222222222, "CO": 0.7777777777777778 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", 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"source": "sgte_mmc2", "structure_type": "st:co5ge2", "prototype": "(Co5Ge2)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO5GE2: Co5Ge2" } ], "literature_values": 5 }, { "id": "phase:co-ge:co5ge3-c37", "system": "CO-GE", "preferred_name": "CO5GE3_C37", "tdb_names": [ "CO5GE3_C37" ], "stoichiometry": { "CO": 0.625, "GE": 0.375 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C37", "stoichiometry_contradicts_C37:CoGe-13Don.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:c37-co2si-op12", "prototype": "Co2Si", "strukturbericht": "C37", "pearson": "oP12", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Strukturbericht/word 'C37' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c37-co2si-op12", "prototype": "Co2Si", "strukturbericht": "C37", "pearson": "oP12", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row 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"symbol": "P6/mmm" }, "detail": "Strukturbericht/word 'D2D' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d2-d-cacu5-hp6", "prototype": "CaCu5", "strukturbericht": "D2_d", "pearson": "hP6", "space_group": { "number": 191, "symbol": "P6/mmm" }, "detail": "Hallstedt 2025 mmc2 row for CO5HO_D2D: Co5Ho" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CaCu5", "strukturbericht": null, "pearson": "hP6", "space_group": { "number": null, "symbol": "P6/mmm" }, "detail": "CoHo-09Jin.tdb: 'Prototype CaCu5 (hP6, P6/mmm)'" } ], "literature_values": 6 }, { "id": "phase:co-la:co19la5", "system": "CO-LA", "preferred_name": "CO19LA5", "tdb_names": [ "CO19LA5" ], "stoichiometry": { "CO": 0.7916666666666666, "LA": 0.20833333333333334 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co19La5)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 5 }, { "source": "sgte_mmc2", "structure_type": "st:co19la5", "prototype": "(Co19La5)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO19LA5: Co19La5" } ], "literature_values": 5 }, { "id": "phase:co-la:co23la27", "system": "CO-LA", "preferred_name": "CO23LA27", "tdb_names": [ "CO23LA27" ], "stoichiometry": { "CO": 0.46, "LA": 0.54 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co23La27)", "strukturbericht": null, "pearson": "hP*", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:co23la27", "prototype": "(Co23La27)", "strukturbericht": null, "pearson": null, "space_group": { "number": 193, "symbol": "P6_3/mcm" }, "detail": "Hallstedt 2025 mmc2 row for CO23LA27: Co23La27" } ], "literature_values": 6 }, { "id": "phase:co-la:co7la2", "system": "CO-LA", "preferred_name": "CO7LA2", "tdb_names": [ "CO7LA2" ], "stoichiometry": { "CO": 0.7777777777777778, "LA": 0.2222222222222222 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO7LA2: Co7La2 (low T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for CO7LA2: Co7La2 (high T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "CoLa-08Wan.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc), LT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "CoLa-08Wan.tdb: 'Prototype Co7Gd2 (hR18, R-3m), HT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "CoLa-24Liu.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc), LT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", 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"prototype": "MgZn2", "strukturbericht": "C14", "pearson": "hP12", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO16NB9_C14: Co16Nb9" }, { "source": "tdb_comment", "structure_type": null, "prototype": "MgZn2", "strukturbericht": null, "pearson": "hP12", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "CoNb-98Har-LB.tdb: 'Prototype MgZn2 (hP12, P6_3/mmc)'" } ], "literature_values": 9 }, { "id": "phase:co-nb:co3nb-c36", "system": "CO-NB", "preferred_name": "CO3NB_C36", "tdb_names": [ "CO3NB_C36" ], "stoichiometry": { "CO": 0.75, "NB": 0.25 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C36", "stoichiometry_contradicts_C36:CoNb-98Har-LB.tdb" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP NbCo3 at x(NB)=0.2500", "material_id": "mp-aaacdpxi" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Co3 Nb1 at x(NB)=0.2500", "material_id": "oqmd-320641" }, { "source": "literature_printed", "structure_type": null, "prototype": "MgNi2", "strukturbericht": null, "pearson": "hP24", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 12 }, { "source": "name_token", "structure_type": "st:c36-mgni2-hp24", "prototype": "MgNi2", "strukturbericht": "C36", "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'C36' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c36-mgni2-hp24", "prototype": "MgNi2", "strukturbericht": "C36", "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO3NB_C36: Co3Nb" }, { "source": "tdb_comment", "structure_type": null, "prototype": "MgNi2", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "CoNb-98Har-LB.tdb: 'Prototype MgNi2 (hP24, P6_3/mmc)'" } ], "literature_values": 12 }, { "id": "phase:co-nb:co7nb2", "system": "CO-NB", "preferred_name": "CO7NB2", "tdb_names": [ "CO7NB2" ], "stoichiometry": { "CO": 0.7777777777777778, "NB": 0.2222222222222222 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co7Nb2)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 22 }, { "source": "sgte_mmc2", "structure_type": "st:co7nb2", "prototype": "(Co7Nb2)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO7NB2: Co7Nb2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni7Zr2", "strukturbericht": null, "pearson": "mC36", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CoNb-15He.tdb: 'Prototype Ni7Zr2 (mC36, C2/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni7Zr2", "strukturbericht": null, "pearson": "mC36", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CoNb-20Zho.tdb: 'Prototype Ni7Zr2 (mC36, C2/m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni7Zr2", "strukturbericht": null, "pearson": "mC36", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CoNb-22Wei.tdb: 'Prototype Ni7Zr2 (mC36, C2/m)'" } ], "literature_values": 23 }, { "id": "phase:co-nd:co3nd2-ht", "system": "CO-ND", "preferred_name": "CO3ND2_HT", "tdb_names": [ "CO3ND2_HT" ], "stoichiometry": { "CO": 0.6, "ND": 0.4 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 64, "symbol": "Cmce" }, "detail": "on-hull MP Nd2Co3 at x(ND)=0.4000", "material_id": "mp-aaacjsuc" }, { "source": "literature_printed", "structure_type": null, "prototype": "(Co3Nd2-HT)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:co3nd2-ht", "prototype": "(Co3Nd2-HT)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO3ND2_HT: Co3Nd2 (high T)" } ], "literature_values": 6 }, { "id": "phase:co-nd:co3nd4", "system": "CO-ND", "preferred_name": "CO3ND4", "tdb_names": [ "CO3ND4" ], "stoichiometry": { "CO": 0.42857142857142855, "ND": 0.5714285714285714 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co3Nd4)", "strukturbericht": null, "pearson": "hP*", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:co3nd4", "prototype": "(Co3Nd4)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO3ND4: Co3Nd4" } ], "literature_values": 4 }, { "id": "phase:co-nd:co7nd2", "system": "CO-ND", "preferred_name": "CO7ND2", "tdb_names": [ "CO7ND2" ], "stoichiometry": { "CO": 0.7777777777777778, "ND": 0.2222222222222222 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO7ND2: Co7Nd2 (low T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for CO7ND2: Co7Nd2 (high T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "CoNd-07Liu.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc), LT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "CoNd-07Liu.tdb: 'Prototype Co7Gd2 (hR18, R-3m), HT'" } ], "literature_values": 5 }, { "id": "phase:co-pr:co17pr2", "system": "CO-PR", "preferred_name": "CO17PR2", "tdb_names": [ "CO17PR2" ], "stoichiometry": { "CO": 0.8947368421052632, "PR": 0.10526315789473684 }, "review_reasons": [ "no_structure_token", "sgte_mmc2_row_disagrees_with_dft", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Pr2Co17 at x(PR)=0.1053", "material_id": "mp-aaackxnx" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Co17 Pr2 at x(PR)=0.1053", "material_id": "oqmd-29447" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO17PR2: Co17Pr2 (high T), see also Th2Zn17" }, { "source": "sgte_mmc2", "structure_type": "st:th2zn17-hr19", "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for CO17PR2: Co17Pr2 (low T), see also Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "CoPr-99Du.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc, ht) and Th2Zn17 (hR19, R-3m, lt)'" } ], "literature_values": 10 }, { "id": "phase:co-pr:co3pr4", "system": "CO-PR", "preferred_name": "CO3PR4", "tdb_names": [ "CO3PR4" ], "stoichiometry": { "CO": 0.42857142857142855, "PR": 0.5714285714285714 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co3Pr4)", "strukturbericht": null, "pearson": "hP*", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:co3pr4", "prototype": "(Co3Pr4)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO3PR4: Co3Pr4" } ], "literature_values": 6 }, { "id": "phase:co-pr:co7pr2", "system": "CO-PR", "preferred_name": "CO7PR2", "tdb_names": [ "CO7PR2" ], "stoichiometry": { "CO": 0.7777777777777778, "PR": 0.2222222222222222 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO7PR2: Co7Pr2 (high T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for CO7PR2: Co7Pr2 (low T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "CoPr-99Du.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc, ht) and Co7Gd2 (hR18, R-3m, lt)'" } ], "literature_values": 6 }, { "id": "phase:co-pt:fcc-4sl", "system": "CO-PT", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:CoPt-11Kim.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:FCC_4SL", "sgte_mmc2_rows_disagree", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Co3Pt at x(PT)=0.2500", "material_id": "mp-aaabxfwr" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull MP CoPt at x(PT)=0.5000", "material_id": "mp-aaaaabkn" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP CoPt3 at x(PT)=0.7500", "material_id": "mp-aaaaabjm" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull OQMD Co1 Pt2 at x(PT)=0.6667", "material_id": "oqmd-2197946" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull OQMD Co1 Pt8 at x(PT)=0.8889", "material_id": "oqmd-1376146" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 6, "symbol": "Pm" }, "detail": "on-hull OQMD Co19 Pt1 at x(PT)=0.0500", "material_id": "oqmd-2198979" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 12, "symbol": "C2/m" }, "detail": "on-hull OQMD Co2 Pt7 at x(PT)=0.7778", "material_id": "oqmd-2198910" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Co3 Pt1 at x(PT)=0.2500", "material_id": "oqmd-321972" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-0-aucu-tp4", "prototype": "AuCu", "strukturbericht": "L1_0", "pearson": "tP4", "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: AlTi, AuCu, CoPt, CrPt, FeNi, FePt, MnNi" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: Ag3Mg, Al3Li, AlNi3, AlPt3, Au3Cu, AuCu3, Co3Pt, CoPt3, Cr3Pt, CrPt3, Cu3Pt, FeNi3, Fe3Pt, FePt3, MnNi3, Ni3Pt, NiPt3, Ni3Si (beta-1)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP2, P4/mmm" }, "detail": "CoPt-11Kim.tdb: 'Prototype AuCu (L1_0, tP2, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:co-sb:cosb2-c18", "system": "CO-SB", "preferred_name": "COSB2_C18", "tdb_names": [ "COSB2_C18" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "stoichiometry_contradicts_C18:CoSb-08Zha.tdb", "stoichiometry_contradicts_C18:CoSb-09Zha.tdb", "stoichiometry_contradicts_C18:CoSb-20Bro.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "alpha-FeS2", "strukturbericht": null, "pearson": "oP6", 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{ "CO": 0.23, "SC": 0.77 }, "review_reasons": [ "assessment_declared_compound_differs_from_model_composition", "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "CoSc3", "strukturbericht": null, "pearson": "oP32", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:cosc3-op32", "prototype": "CoSc3", "strukturbericht": null, "pearson": "oP32", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row for COSC3: CoSc3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CoSc3", "strukturbericht": null, "pearson": "oP32", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "CoSc-08Liu.tdb: 'Prototype CoSc3 (oP32, Pnma)'" } ], "literature_values": 4 }, { "id": "phase:co-si:co2si-beta", "system": "CO-SI", "preferred_name": "CO2SI_BETA", "tdb_names": [ "CO2SI_BETA" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:co2si", "prototype": "(Co2Si)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CO2SI_BETA: beta-Co2Si" } ], "literature_values": 13 }, { "id": "phase:co-sm:co19sm5", "system": "CO-SM", "preferred_name": "CO19SM5", "tdb_names": [ "CO19SM5" ], "stoichiometry": { "CO": 0.7916666666666666, "SM": 0.20833333333333334 }, "review_reasons": [ "no_on_hull_entry_in_oqmd", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Sm5Co19 at x(SM)=0.2083", "material_id": "mp-aaacpuhm" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ce5Co19", 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"no_structure_token" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Mn5C2", "strukturbericht": null, "pearson": "mC28", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:mn5c2-mc28", "prototype": "Mn5C2", "strukturbericht": null, "pearson": "mC28", "space_group": { "number": 15, "symbol": "C2/c" }, "detail": "Hallstedt 2025 mmc2 row for CO4SM9: Co2Sm5" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Mn5C2", "strukturbericht": null, "pearson": "mC28", "space_group": { "number": null, "symbol": "C2/c" }, "detail": "CoSm-98Su.tdb: 'Prototype Mn5C2 (mC28, C2/c)'" } ], "literature_values": 6 }, { "id": "phase:co-sm:co7sm2", "system": "CO-SM", "preferred_name": "CO7SM2", "tdb_names": [ "CO7SM2" ], "stoichiometry": { "CO": 0.7777777777777778, "SM": 0.2222222222222222 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", 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null, "symbol": "P6_3/mmc" }, "detail": "CoSn-19Jed.tdb: 'Prototype InNi2 (hP6, P6_3/mmc), beta'" } ], "literature_values": 42 }, { "id": "phase:co-ta:co16ta9-c14", "system": "CO-TA", "preferred_name": "CO16TA9_C14", "tdb_names": [ "CO16TA9_C14" ], "stoichiometry": { "CO": 0.64, "TA": 0.36 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C14", "stoichiometry_contradicts_C14:CoTa-02Har.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:c14-mgzn2-hp12", "prototype": "MgZn2", "strukturbericht": "C14", "pearson": "hP12", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'C14' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c14-mgzn2-hp12", "prototype": "MgZn2", "strukturbericht": "C14", "pearson": "hP12", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for CO16TA9_C14: Co16Ta9" }, { "source": "tdb_comment", "structure_type": null, 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} ], "literature_values": 8 }, { "id": "phase:co-u:u-tetragonal", "system": "CO-U", "preferred_name": "TETRAGONAL_U", "tdb_names": [ "TETRAGONAL_U" ], "stoichiometry": { "U": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:TETRAGONAL", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:a-b-beta-u-tp30", "prototype": "beta-U", "strukturbericht": "A_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Hallstedt 2025 mmc2 row for TETRAGONAL_U: beta-U" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "CoU-08Wan.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" } ], "literature_values": 0 }, { "id": "phase:co-v:dis-sigma", "system": "CO-V", "preferred_name": "DIS_SIGMA", "tdb_names": [ "DIS_SIGMA" ], "stoichiometry": null, "review_reasons": [ 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"structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Co3 V1 at x(V)=0.2500", "material_id": "oqmd-31151" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "CoV-03Bra-LB.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "CoV-20Wan-mod.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" 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194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Co3 V1 at x(V)=0.2500", "material_id": "oqmd-31151" }, { "source": "literature_printed", "structure_type": null, "prototype": "Al3Pu", "strukturbericht": null, "pearson": "hP24", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 3 }, { "source": "name_token", "structure_type": "st:a3-mg-hp2", "prototype": "Mg", "strukturbericht": "A3", "pearson": "hP2", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'A3' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:al3pu-hp24", "prototype": "Al3Pu", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for HCP_4SL: Co3V" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCd", "strukturbericht": null, "pearson": "B19", "space_group": { "number": null, "symbol": "oP4" }, "detail": "CoV-03Bra-LB.tdb: 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"Cmcm" }, "detail": "CoY-21Wan.tdb: 'Prototype CrB (oC8, Cmcm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CrB", "strukturbericht": null, "pearson": "oC8", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "CoY-96Du.tdb: 'Prototype CrB (oC8, Cmcm)'" } ], "literature_values": 24 }, { "id": "phase:co-zr:co11zr2", "system": "CO-ZR", "preferred_name": "CO11ZR2", "tdb_names": [ "CO11ZR2" ], "stoichiometry": { "CO": 0.8461538461538461, "ZR": 0.15384615384615385 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Co11Zr2)", "strukturbericht": null, "pearson": "oP*", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 41 }, { "source": "sgte_mmc2", "structure_type": "st:co11zr2", "prototype": "(Co11Zr2)", "strukturbericht": null, "pearson": null, "space_group": { "number": 50, "symbol": "Pban" }, "detail": "Hallstedt 2025 mmc2 row for CO11ZR2: Co11Zr2" } ], "literature_values": 51 }, { "id": "phase:co-zr:cozr2", "system": "CO-ZR", "preferred_name": "COZR2", "tdb_names": [ "COZR2" ], "stoichiometry": { "CO": 0.3333333333333333, "ZR": 0.6666666666666666 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 140, "symbol": "I4/mcm" }, "detail": "on-hull MP Zr2Co at x(ZR)=0.6667", "material_id": "mp-aaaaaaye" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "CoZr-06Bra.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" } ], "literature_values": 3 }, { "id": "phase:cr-fe:high-sigma", "system": "CR-FE", "preferred_name": "HIGH_SIGMA", "tdb_names": [ "HIGH_SIGMA" ], "stoichiometry": null, "review_reasons": [ "unrecognised_name_tokens:HIGH" ], "candidates": [ { "source": "name_token", "structure_type": "st:d8-b-sigma-crfe-tp30", "prototype": "sigma-CrFe", "strukturbericht": "D8_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Strukturbericht/word 'D8B' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d8-b-sigma-crfe-tp30", "prototype": "sigma-CrFe", "strukturbericht": "D8_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Hallstedt 2025 mmc2 row for HIGH_SIGMA: CrMn (shown not to exist as a separate phase from sigma)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CrFe", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, D8_b" }, "detail": "CrFe-87And-LB.tdb: 'Prototype CrFe (tP30, P4_2/mnm, D8_b)'" } ], "literature_values": 0 }, { "id": "phase:cr-ga:cr3ga-a15", "system": "CR-GA", "preferred_name": "CR3GA_A15", "tdb_names": [ "CR3GA_A15" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "stoichiometry_contradicts_A15:CrGa-05Bel.tdb" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "on-hull OQMD Cr3 Ga1 at x(GA)=0.2500", "material_id": "oqmd-29544" }, { "source": "literature_printed", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "name_token", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Strukturbericht/word 'A15' in the TDB 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the same composition" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:cr3ga", "prototype": "(Cr3Ga)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CR3GA_BETA: Cr3Ga-beta" } ], "literature_values": 6 }, { "id": "phase:cr-ga:cr5ga6", "system": "CR-GA", "preferred_name": "CR5GA6", "tdb_names": [ "CR5GA6" ], "stoichiometry": null, "review_reasons": [ "models_disagree_on_composition", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:fe3ga4-mc42", "prototype": "Fe3Ga4", "strukturbericht": null, "pearson": "mC42", "space_group": { "number": 12, "symbol": "C2/m" }, "detail": "Hallstedt 2025 mmc2 row for CR5GA6: Cr5Ga6/Cr3Ga4" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe3Ga4", "strukturbericht": null, "pearson": "mC42", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CrGa-05Bel.tdb: 'Prototype Fe3Ga4 (mC42, C2/m), also Cr3Ga4'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe3Ga4", "strukturbericht": null, "pearson": "mC42", "space_group": { "number": null, "symbol": "C2/m" }, "detail": "CrGa-99Gro.tdb: 'Prototype Fe3Ga4 (mC42, C2/m), also Cr3Ga4'" } ], "literature_values": 16 }, { "id": "phase:cr-ga:crga-d810", "system": "CR-GA", "preferred_name": "CRGA_D810", "tdb_names": [ "CRGA_D810" ], "stoichiometry": { "CR": 0.5, "GA": 0.5 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_D8_10", "stoichiometry_contradicts_D8_10:CrGa-05Bel.tdb", "stoichiometry_contradicts_D8_10:CrGa-99Gro.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Al8Cr5", "strukturbericht": null, "pearson": "hR26", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "name_token", "structure_type": "st:d8-10-al8cr5-hr26", "prototype": "Al8Cr5", "strukturbericht": "D8_10", "pearson": "hR26", "space_group": { "number": 160, "symbol": "R3m" }, "detail": "Strukturbericht/word 'D810' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d8-10-al8cr5-hr26", "prototype": "Al8Cr5", "strukturbericht": "D8_10", "pearson": "hR26", "space_group": { "number": 160, "symbol": "R3m" }, "detail": "Hallstedt 2025 mmc2 row for CRGA_D810: CrGa (gamma-brass related)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al8Cr5", "strukturbericht": null, "pearson": "hR26", "space_group": { "number": null, "symbol": "R3m" }, "detail": "CrGa-05Bel.tdb: 'Prototype Al8Cr5 (hR26, R3m), gamma-brass related'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al8Cr5", "strukturbericht": null, "pearson": "hR26", "space_group": { "number": null, "symbol": "R3m" }, "detail": "CrGa-99Gro.tdb: 'Prototype Al8Cr5 (hR26, R3m), gamma-brass related'" } ], "literature_values": 10 }, { "id": "phase:cr-ga:crga4", "system": "CR-GA", "preferred_name": "CRGA4", "tdb_names": [ "CRGA4" ], "stoichiometry": null, "review_reasons": [ "models_disagree_on_composition", "no_structure_token" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "on-hull MP CrGa4 at x(GA)=0.8000", "material_id": "mp-aaacixqu" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "on-hull OQMD Cr1 Ga4 at x(GA)=0.8000", "material_id": "oqmd-29545" }, { "source": "sgte_mmc2", "structure_type": "st:hg4pt-ci10", "prototype": "Hg4Pt", "strukturbericht": null, "pearson": "cI10", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Hallstedt 2025 mmc2 row for CRGA4: CrGa4/CrGa3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Hg4Pt", "strukturbericht": null, "pearson": "cI10", "space_group": { "number": null, "symbol": "Im-3m" }, "detail": "CrGa-05Bel.tdb: 'Prototype Hg4Pt (cI10, Im-3m), also CrGa3'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Hg4Pt", "strukturbericht": null, "pearson": "cI10", "space_group": { "number": null, "symbol": "Im-3m" }, "detail": "CrGa-99Gro.tdb: 'Prototype Hg4Pt (cI10, Im-3m), also CrGa3'" } ], "literature_values": 13 }, { "id": "phase:cr-ge:cr5ge3", "system": "CR-GE", "preferred_name": "CR5GE3_LT", "tdb_names": [ "CR5GE3_LT" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Cr5Ge3)", "strukturbericht": null, "pearson": "-", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 11 }, { "source": "sgte_mmc2", "structure_type": "st:cr5ge3", "prototype": "(Cr5Ge3)", "strukturbericht": null, "pearson": "-", "space_group": null, "detail": "Hallstedt 2025 mmc2 row for CR5GE3_LT: Cr5Ge3 (low T, probably does not exist)" } ], "literature_values": 11 }, { "id": "phase:cr-mn:cr3mn5", "system": "CR-MN", "preferred_name": "CR3MN5", "tdb_names": [ "CR3MN5" ], "stoichiometry": { "CR": 0.375, "MN": 0.625 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "alpha-Mn", "strukturbericht": null, "pearson": "cI58", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 1 }, { "source": "sgte_mmc2", "structure_type": "st:a12-alpha-mn-ci58", "prototype": "alpha-Mn", "strukturbericht": "A12", "pearson": "cI58", "space_group": { "number": 217, "symbol": "I-43m" }, "detail": "Hallstedt 2025 mmc2 row for CR3MN5: Cr3Mn5 ?" } ], "literature_values": 1 }, { "id": "phase:cr-mn:h-old-sigma", "system": "CR-MN", "preferred_name": "OLD_H_SIGMA", "tdb_names": [ "OLD_H_SIGMA" ], "stoichiometry": null, "review_reasons": [ "unrecognised_name_tokens:H" ], "candidates": [ { "source": "name_token", "structure_type": "st:d8-b-sigma-crfe-tp30", "prototype": "sigma-CrFe", "strukturbericht": "D8_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Strukturbericht/word 'D8B' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CrFe", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, D8b" }, "detail": "CrMn-93Lee-mod.tdb: 'Prototype CrFe (tP30, P4_2/mnm, D8b)'" } ], "literature_values": 0 }, { "id": "phase:cr-ni:fcc-4sl", "system": "CR-NI", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:CrNi-16Tan.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 71, "symbol": "Immm" }, "detail": "on-hull MP CrNi2 at x(NI)=0.6667", "material_id": "mp-aaabsqsd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 71, "symbol": "Immm" }, "detail": "on-hull OQMD Cr1 Ni2 at x(NI)=0.6667", "material_id": "oqmd-2166169" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "CrNi-16Tan.tdb: 'Prototype AuCu3 (cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:cr-p:p-red", "system": "CR-P", "preferred_name": "RED_P", "tdb_names": [ "RED_P" ], "stoichiometry": { "P": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:RED", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:red-p", "prototype": "(Red P)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for RED_P: Red P" } ], "literature_values": 0 }, { "id": "phase:cr-p:p-white", "system": "CR-P", "preferred_name": "WHITE_P", "tdb_names": [ "WHITE_P" ], "stoichiometry": { "P": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:WHITE", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:white-p", "prototype": "(White P)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for WHITE_P: White P" } ], "literature_values": 0 }, { "id": "phase:cr-pd:cr2pd3-l12", "system": "CR-PD", "preferred_name": "CR2PD3_L12", "tdb_names": [ "CR2PD3_L12" ], "stoichiometry": { "CR": 0.4, "PD": 0.6 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_L1_2", "stoichiometry_contradicts_L1_2:CrPd-00Gho-LB.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 2 }, { "source": "name_token", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Strukturbericht/word 'L12' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for CR2PD3_L12: Cr2Pd3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "CrPd-00Gho-LB.tdb: 'Prototype AuCu3 (cP4, Pm-3m)'" } ], "literature_values": 2 }, { "id": "phase:cr-pt:cr3pt-a15", "system": "CR-PT", "preferred_name": "CR3PT_A15", "tdb_names": [ "CR3PT_A15" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_A15", "stoichiometry_contradicts_A15:CrPt-98Spe-LB.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 7 }, { "source": "name_token", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Strukturbericht/word 'A15' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Hallstedt 2025 mmc2 row for CR3PT_A15: Cr4Pt" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "CrPt-01Oik.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "CrPt-09Pre.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "CrPt-98Spe-LB.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" } ], "literature_values": 7 }, { "id": "phase:cr-pt:fcc-4sl", "system": "CR-PT", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:CrPt-09Pre.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:FCC_4SL", "sgte_mmc2_rows_disagree", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP CrPt3 at x(PT)=0.7500", "material_id": "mp-aaaaadst" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Cr1 Pt3 at x(PT)=0.7500", "material_id": "oqmd-29575" }, { "source": "literature_printed", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "tP4", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", 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"tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "FeU-98Kur.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" } ], "literature_values": 11 }, { "id": "phase:fe-y:fe17y2", "system": "FE-Y", "preferred_name": "FE17Y2", "tdb_names": [ "FE17Y2" ], "stoichiometry": { "FE": 0.8947368421052632, "Y": 0.10526315789473684 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 32 }, { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for FE17Y2: Fe17Y2 (high T), see also Th2Zn17" }, { "source": "sgte_mmc2", "structure_type": "st:th2zn17-hr19", "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for FE17Y2: Fe17Y2 (low T), see also Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "FeY-17Sae.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), high T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "FeY-17Sae.tdb: 'Prototype Th2Zn17 (hR19, R-3m), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { 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"symbol": "P6_3/mmc" }, "detail": "FeY-97Du.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), high T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "FeY-97Du.tdb: 'Prototype Th2Zn17 (hR19, R-3m), low T'" } ], "literature_values": 136 }, { "id": "phase:fe-y:fe17y2-ht", "system": "FE-Y", "preferred_name": "FE17Y2_HT", "tdb_names": [ "FE17Y2_HT" ], "stoichiometry": { "FE": 0.8947368421052632, "Y": 0.10526315789473684 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "FeY-14Kar.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), high T'" } ], "literature_values": 17 }, { "id": "phase:fe-y:fe17y2-lt", 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"FeZn-05Su.tdb: 'Prototype Fe11Zn40 (cF408, F-43m), Gamma_1'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe11Zn40", "strukturbericht": null, "pearson": "cF408", "space_group": { "number": null, "symbol": "F-43m" }, "detail": "FeZn-09Xio.tdb: 'Prototype Fe11Zn40 (cF408, F-43m), Gamma_1'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe11Zn40", "strukturbericht": null, "pearson": "cF408", "space_group": { "number": null, "symbol": "F-43m" }, "detail": "FeZn-11Tan.tdb: 'Prototype Fe11Zn40 (cF408, F-43m), Gamma_1'" } ], "literature_values": 21 }, { "id": "phase:fe-zr:fe147zr53-c36", "system": "FE-ZR", "preferred_name": "FE147ZR53_C36", "tdb_names": [ "FE147ZR53_C36" ], "stoichiometry": { "FE": 0.735, "ZR": 0.265 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C36", "stoichiometry_contradicts_C36:FeZr-03Che-LB.tdb", "stoichiometry_contradicts_C36:FeZr-09Rig.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:c36-mgni2-hp24", "prototype": "MgNi2", "strukturbericht": "C36", "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Strukturbericht/word 'C36' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c36-mgni2-hp24", "prototype": "MgNi2", "strukturbericht": "C36", "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for FE147ZR53_C36: Fe147Zr53" }, { "source": "tdb_comment", "structure_type": null, "prototype": "MgNi2", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "FeZr-03Che-LB.tdb: 'Prototype MgNi2 (hP24, P6_3/mmc)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "MgNi2", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "FeZr-09Rig.tdb: 'Prototype MgNi2 (hP24, P6_3/mmc)'" } ], "literature_values": 0 }, { "id": "phase:ga-ho:ga3ho", "system": "GA-HO", "preferred_name": "GA3HO", "tdb_names": [ "GA3HO" ], "stoichiometry": { "GA": 0.75, "HO": 0.25 }, "review_reasons": [ "mp_oqmd_space_groups_differ", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP HoGa3 at x(HO)=0.2500", "material_id": "mp-aaaaadzk" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Ga3 Ho1 at x(HO)=0.2500", "material_id": "oqmd-27370" }, { "source": "literature_printed", "structure_type": null, "prototype": "Al3Ho", "strukturbericht": null, "pearson": "hR20", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 9 }, { "source": "sgte_mmc2", "structure_type": "st:al3ho-hr20", "prototype": "Al3Ho", "strukturbericht": null, "pearson": "hR20", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for GA3HO: Ga3Ho (gamma, see also Ni3Ti, Pd2RhTa, Al3Pu, AuCu3)" }, { "source": "sgte_mmc2", "structure_type": "st:al3pu-hp24", "prototype": "Al3Pu", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for GA3HO: Ga3Ho (delta, see also Ni3Ti, Pd2RhTa, Al3Ho, AuCu3)" }, { "source": "sgte_mmc2", "structure_type": "st:d0-24-ni3ti-hp16", "prototype": "Ni3Ti", "strukturbericht": "D0_24", "pearson": "hP16", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for GA3HO: Ga3Ho (alpha, see also Pd2RhTa, Al3Ho, Al3Pu, AuCu3)" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for GA3HO: Ga3Ho (epsilon, see also Ni3Ti, Pd2RhTa, Al3Ho, Al3Pu)" }, { "source": "sgte_mmc2", "structure_type": "st:pd2rhta-hp40", "prototype": "Pd2RhTa", "strukturbericht": null, "pearson": "hP40", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for GA3HO: Ga3Ho (beta, see also Ni3Ti, Al3Ho, Al3Pu, AuCu3)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Ho", "strukturbericht": null, "pearson": "hR20", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "GaHo-20Ait.tdb: 'Prototype Al3Ho (hR20, R-3m); gamma'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Al3Pu", "strukturbericht": null, "pearson": "hP24", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "GaHo-20Ait.tdb: 'Prototype Al3Pu (hP24, P6_3/mmc); delta'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", 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"literature_printed", "structure_type": null, "prototype": "(Ga9Li5)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 4 }, { "source": "sgte_mmc2", "structure_type": "st:ga9li5", "prototype": "(Ga9Li5)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for GA9LI5: Ga9Li5" } ], "literature_values": 4 }, { "id": "phase:ga-nb:ga4nb", "system": "GA-NB", "preferred_name": "GA4NB", "tdb_names": [ "GA4NB" ], "stoichiometry": { "GA": 0.8, "NB": 0.2 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Ga4Nb)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 2 }, { "source": "sgte_mmc2", "structure_type": "st:ga4nb", "prototype": "(Ga4Nb)", 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same composition", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "on-hull MP GeS at x(S)=0.5000", "material_id": "mp-aaaaadig" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "on-hull OQMD Ge1 S1 at x(S)=0.5000", "material_id": "oqmd-1877" }, { "source": "sgte_mmc2", "structure_type": "st:ges", "prototype": "(GeS)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for GES_BETA: GeS (high-T)" } ], "literature_values": 0 }, { "id": "phase:ge-s:ges2", "system": "GE-S", "preferred_name": "GES2", "tdb_names": [ "GES2" ], "stoichiometry": { "GE": 0.3333333333333333, "S": 0.6666666666666666 }, "review_reasons": [ 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"mp-aaaaakyg" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 164, "symbol": "P-3m1" }, "detail": "on-hull OQMD Ge2 Sr1 at x(SR)=0.3333", "material_id": "oqmd-2619" }, { "source": "dft_space_group_and_stoichiometry", "structure_type": "st:c6-cdi2-hp3", "prototype": "CdI2", "strukturbericht": "C6", "pearson": "hP3", "space_group": { "number": 164, "symbol": "P-3m1" }, "detail": "space group 164 and stoichiometry match" }, { "source": "dft_space_group_and_stoichiometry", "structure_type": "st:cd2ce-hp3", "prototype": "Cd2Ce", "strukturbericht": null, "pearson": "hP3", "space_group": { "number": 164, "symbol": "P-3m1" }, "detail": "space group 164 and stoichiometry match" }, { "source": "literature_printed", "structure_type": null, "prototype": "BaSi2", "strukturbericht": null, "pearson": "oP24", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:basi2-op24", "prototype": "BaSi2", "strukturbericht": null, "pearson": "oP24", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row for GE2SR: Ge2Sr" }, { "source": "tdb_comment", "structure_type": null, "prototype": "BaSi2", "strukturbericht": null, "pearson": "oP24", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "GeSr-09Du.tdb: 'Prototype BaSi2 (oP24, Pnma)'" } ], "literature_values": 12 }, { "id": "phase:ge-te:gete-gamma", "system": "GE-TE", "preferred_name": "GETE_GAMMA", "tdb_names": [ "GETE_GAMMA" ], "stoichiometry": { "GE": 0.49, "TE": 0.51 }, "review_reasons": [ "assessment_declared_compound_differs_from_model_composition", "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:b16-ges-op8", "prototype": "GeS", "strukturbericht": "B16", "pearson": "oP8", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 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"space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "Strukturbericht/word 'C49' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c49-zrsi2-oc12", "prototype": "ZrSi2", "strukturbericht": "C49", "pearson": "oC12", "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "Hallstedt 2025 mmc2 row for GE20TM9_C49: Ge2Tm0.9" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Si2Zr", "strukturbericht": null, "pearson": "oC12", "space_group": { "number": null, "symbol": "Cmcm" }, "detail": "GeTm-18Ach.tdb: 'Prototype Si2Zr (oC12, Cmcm)'" } ], "literature_values": 4 }, { "id": "phase:ge-tm:ge2tm-ht", "system": "GE-TM", "preferred_name": "GE2TM_HT", "tdb_names": [ "GE2TM_HT" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_compound_differs_from_site_ratios", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ge1.9Tm", "strukturbericht": null, "pearson": "oP20", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:ge1-9tm-op20", "prototype": "Ge1.9Tm", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": 51, "symbol": "Pmma" }, "detail": "Hallstedt 2025 mmc2 row for GE2TM_HT: Ge2Tm (high T)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ge1.9Tm", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pmma, 51" }, "detail": "GeTm-18Ach.tdb: 'Prototype Ge1.9Tm (oP20, Pmma, 51)'" } ], "literature_values": 6 }, { "id": "phase:ge-tm:ge2tm-lt", "system": "GE-TM", "preferred_name": "GE2TM_LT", "tdb_names": [ "GE2TM_LT" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_compound_differs_from_site_ratios", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "DyGe2", 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"polymorph_family:other phases of this system have the same composition", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Nd2 Ni7 at x(NI)=0.7778", "material_id": "oqmd-669153" }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for ND2NI7: Nd2Ni7 (high T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for ND2NI7: Nd2Ni7 (low T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NdNi-15Luo.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NdNi-23Ye.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NdNi-96Du.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" } ], "literature_values": 0 }, { "id": "phase:nd-sn:nd2sn", "system": "ND-SN", "preferred_name": "ND2SN", "tdb_names": [ "ND2SN" ], "stoichiometry": { "ND": 0.6666666666666666, "SN": 0.3333333333333333 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:nd2sn", "prototype": "(Nd2Sn)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for ND2SN: Nd2Sn" } ], "literature_values": 0 }, { "id": "phase:nd-sn:nd3sn5", "system": "ND-SN", "preferred_name": "ND3SN5", "tdb_names": [ "ND3SN5" ], "stoichiometry": { "ND": 0.375, "SN": 0.625 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:nd3sn5", "prototype": "(Nd3Sn5)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for ND3SN5: Nd3Sn5" } ], "literature_values": 0 }, { "id": "phase:nd-sn:nd4sn5", "system": "ND-SN", "preferred_name": "ND4SN5", "tdb_names": [ "ND4SN5" ], "stoichiometry": { "ND": 0.4444444444444444, "SN": 0.5555555555555556 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", 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x(SN)=0.4444", "material_id": "oqmd-96178" }, { "source": "dft_space_group_and_stoichiometry", "structure_type": "st:gd5si4-op36", "prototype": "Gd5Si4", "strukturbericht": null, "pearson": "oP36", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "space group 62 and stoichiometry match" }, { "source": "dft_space_group_and_stoichiometry", "structure_type": "st:ge4sm5-op36", "prototype": "Ge4Sm5", "strukturbericht": null, "pearson": "oP36", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "space group 62 and stoichiometry match" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ge4Sm5", "strukturbericht": null, "pearson": "oP36", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NdSn-18Wan.tdb: 'Prototype Ge4Sm5 (oP36, Pnma)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ge4Sm5", "strukturbericht": null, "pearson": "oP36", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NdSn-24He.tdb: 'Prototype Ge4Sm5 (oP36, Pnma)'" } ], "literature_values": 0 }, { "id": "phase:nd-sn:ndsn", "system": "ND-SN", "preferred_name": "NDSN", "tdb_names": [ "NDSN" ], "stoichiometry": { "ND": 0.5, "SN": 0.5 }, "review_reasons": [ "no_on_hull_entry_in_mp", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 63, "symbol": "Cmcm" }, "detail": "on-hull OQMD Nd1 Sn1 at x(SN)=0.5000", "material_id": "oqmd-1370925" }, { "source": "sgte_mmc2", "structure_type": "st:ndsn", "prototype": "(NdSn)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NDSN: NdSn" } ], "literature_values": 0 }, { "id": "phase:nd-u:u-tetragonal", "system": "ND-U", "preferred_name": "TETRAGONAL_U", "tdb_names": [ "TETRAGONAL_U" ], "stoichiometry": { "U": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:TETRAGONAL", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:a-b-beta-u-tp30", "prototype": "beta-U", "strukturbericht": "A_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Hallstedt 2025 mmc2 row for TETRAGONAL_U: beta-U" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "NdU-15Dot.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" } ], "literature_values": 0 }, { "id": "phase:nd-zn:nd2zn17", "system": "ND-ZN", "preferred_name": "ND2ZN17", "tdb_names": [ "ND2ZN17" ], "stoichiometry": { "ND": 0.10526315789473684, "ZN": 0.8947368421052632 }, "review_reasons": [ "no_structure_token", "sgte_mmc2_row_disagrees_with_dft", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Nd2Zn17 at x(ZN)=0.8947", "material_id": "mp-aaaabtlf" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Nd2 Zn17 at x(ZN)=0.8947", "material_id": "oqmd-17371" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 21 }, { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for ND2ZN17: Nd2Zn17 (RT), see also Th2Zn17" }, { "source": "sgte_mmc2", "structure_type": "st:th2zn17-hr19", "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for ND2ZN17: Nd2Zn17 (HT), see also Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NdZn-08Li.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), RT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "NdZn-08Li.tdb: 'Prototype Th2Zn17 (hR19, R-3m), HT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NdZn-08Qi.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), RT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", 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null, "symbol": "R-3m" }, "detail": "NdZn-11Qi.tdb: 'Prototype Th2Zn17 (hR19, R-3m), HT'" } ], "literature_values": 28 }, { "id": "phase:nd-zn:ndzn11-ht", "system": "ND-ZN", "preferred_name": "NDZN11_HT", "tdb_names": [ "NDZN11_HT" ], "stoichiometry": { "ND": 0.08333333333333333, "ZN": 0.9166666666666666 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I4_1/amd" }, "detail": "on-hull MP NdZn11 at x(ZN)=0.9167", "material_id": "mp-aaaabtos" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 141, "symbol": "I41/amd" }, "detail": "on-hull OQMD Nd1 Zn11 at x(ZN)=0.9167", "material_id": "oqmd-17783" } ], "literature_values": 6 }, { "id": "phase:nd-zn:ndzn11-lt", 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(tI34, I4/m)'" } ], "literature_values": 0 }, { "id": "phase:ni-p:ni12p5-h", "system": "NI-P", "preferred_name": "NI12P5_H", "tdb_names": [ "NI12P5_H" ], "stoichiometry": null, "review_reasons": [ "models_disagree_on_composition", "name_has_descriptive_tokens:H", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 87, "symbol": "I4/m" }, "detail": "on-hull MP Ni12P5 at x(P)=0.2941", "material_id": "mp-aaaaaedi" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 87, "symbol": "I4/m" }, "detail": "on-hull OQMD Ni12 P5 at x(P)=0.2941", "material_id": "oqmd-5262" }, { "source": "literature_printed", "structure_type": null, "prototype": "(h-Ni12P5)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "sgte_mmc2", "structure_type": "st:h-ni12p5", "prototype": "(h-Ni12P5)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NI12P5_H: Ni12P5" } ], "literature_values": 6 }, { "id": "phase:ni-p:ni12p5-l", "system": "NI-P", "preferred_name": "NI12P5_L", "tdb_names": [ "NI12P5_L" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "name_has_descriptive_tokens:L", "no_structure_token" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 87, "symbol": "I4/m" }, "detail": "on-hull MP Ni12P5 at x(P)=0.2941", "material_id": "mp-aaaaaedi" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 87, "symbol": "I4/m" }, "detail": "on-hull OQMD Ni12 P5 at x(P)=0.2941", "material_id": "oqmd-5262" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ni12P5", "strukturbericht": null, "pearson": "tI34", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 2 }, { "source": "sgte_mmc2", "structure_type": "st:ni12p5-ti34", "prototype": "Ni12P5", "strukturbericht": null, "pearson": "tI34", "space_group": { "number": 87, "symbol": "I4/m" }, "detail": "Hallstedt 2025 mmc2 row for NI12P5_L: Ni12P5" }, { "source": "tdb_comment", "structure_type": null, "prototype": "?", "strukturbericht": null, "pearson": "tI34", "space_group": { "number": null, "symbol": "I4/m" }, "detail": "NiP-15Mie.tdb: 'Prototype ? 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(hP168, P-3)'" } ], "literature_values": 4 }, { "id": "phase:ni-p:ni6p5", "system": "NI-P", "preferred_name": "NI6P5", "tdb_names": [ "NI6P5" ], "stoichiometry": { "NI": 0.5454545454545454, "P": 0.45454545454545453 }, "review_reasons": [ "assessment_declared_compound_differs_from_model_composition", "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:ni5p4-hp36", "prototype": "Ni5P4", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 186, "symbol": "P6_3mc" }, "detail": "Hallstedt 2025 mmc2 row for NI6P5: Ni5P4" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni5P4", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3mc" }, "detail": "NiP-89NPL.tdb: 'Prototype Ni5P4 (hP36, P6_3mc)'" } ], "literature_values": 0 }, { "id": "phase:ni-p:p-red", "system": "NI-P", "preferred_name": "RED_P", "tdb_names": [ "RED_P" ], "stoichiometry": { "P": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:RED", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:red-p", "prototype": "(Red P)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for RED_P: Red P" } ], "literature_values": 0 }, { "id": "phase:ni-p:p-white", "system": "NI-P", "preferred_name": "WHITE_P", "tdb_names": [ "WHITE_P" ], "stoichiometry": { "P": 1.0 }, "review_reasons": [ "name_has_descriptive_tokens:WHITE", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:white-p", "prototype": "(White P)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for WHITE_P: White P" } ], "literature_values": 0 }, { "id": "phase:ni-pr:ni7pr2", "system": "NI-PR", "preferred_name": "NI7PR2", "tdb_names": [ "NI7PR2" ], "stoichiometry": { "NI": 0.7777777777777778, "PR": 0.2222222222222222 }, "review_reasons": [ "no_structure_token", "sgte_mmc2_row_disagrees_with_dft", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Pr2Ni7 at x(PR)=0.2222", "material_id": "mp-aaacqjdd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Ni7 Pr2 at x(PR)=0.2222", "material_id": "oqmd-669296" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 18 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI7PR2: Ni7Pr2 (high T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for NI7PR2: Ni7Pr2 (low T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "NiPr-05Hua.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc, ht) and Co7Gd2 (hR18, R-3m, lt)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc, ht" }, "detail": "NiPr-15Rah.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc, ht) and Co7Gd2 (hR18, R-3m, lt)'" } ], "literature_values": 22 }, { "id": "phase:ni-pt:fcc-4sl", "system": "NI-PT", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:NiPt-09Lu.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:FCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP Ni3Pt at x(PT)=0.2500", "material_id": "mp-aaaaasyg" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull MP NiPt at x(PT)=0.5000", "material_id": "mp-aaaaabkj" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull MP NiPt3 at x(PT)=0.7500", "material_id": "mp-aaacpmpx" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 123, "symbol": "P4/mmm" }, "detail": "on-hull OQMD Ni1 Pt1 at x(PT)=0.5000", "material_id": "oqmd-17788" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Ni1 Pt3 at x(PT)=0.7500", "material_id": "oqmd-347552" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Ni3 Pt1 at x(PT)=0.2500", "material_id": "oqmd-19455" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: Ag3Mg, Al3Li, AlNi3, AlPt3, Au3Cu, AuCu3, Co3Pt, CoPt3, Cr3Pt, CrPt3, Cu3Pt, FeNi3, Fe3Pt, FePt3, MnNi3, Ni3Pt, NiPt3, Ni3Si (beta-1)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu", "strukturbericht": null, "pearson": "L1_0", "space_group": { "number": null, "symbol": "tP2, P4/mmm" }, "detail": "NiPt-09Lu.tdb: 'Prototype AuCu (L1_0, tP2, P4/mmm) and AuCu3 (L1_2, cP4, Pm-3m)'" } ], "literature_values": 0 }, { "id": "phase:ni-re:dis-sig", "system": "NI-RE", "preferred_name": "DIS_SIG", "tdb_names": [ "DIS_SIG" ], "stoichiometry": null, "review_reasons": [ "name_has_descriptive_tokens:DIS,SIG", "no_structure_token" ], "candidates": [ { "source": "tdb_comment", "structure_type": null, "prototype": "CrFe", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm" }, "detail": "NiRe-24Per.tdb: 'Prototype CrFe (tP30, P4_2/mnm), Disordered contribution'" } ], "literature_values": 0 }, { "id": "phase:ni-sb:bcc-a2", "system": "NI-SB", "preferred_name": "BCC_A2", "tdb_names": [ "BCC_A2" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:sgte_mmc2_row_disagrees_with_name", "sgte_mmc2_row_disagrees_with_name:BCC_A2" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 12, "symbol": "C2/m" }, "detail": "on-hull MP Ni5Sb2 at x(SB)=0.2857", "material_id": "mp-aaaaador" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 59, "symbol": "Pmmn" }, "detail": "on-hull OQMD Ni3 Sb1 at x(SB)=0.2500", "material_id": "oqmd-30845" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, 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"symbol": "Pm-3m" }, "detail": "on-hull OQMD Ni3 Si1 at x(SI)=0.2500", "material_id": "oqmd-17803" }, { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for FCC_4SL: Ag3Mg, Al3Li, AlNi3, AlPt3, Au3Cu, AuCu3, Co3Pt, CoPt3, Cr3Pt, CrPt3, Cu3Pt, FeNi3, Fe3Pt, FePt3, MnNi3, Ni3Pt, NiPt3, Ni3Si (beta-1)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "NiSi-12Yua-condensed.tdb: 'Prototype AuCu3 (cP4, Pm-3m) and AuCu (tP4, P4/mmm)'" }, { "source": "tdb_comment", 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"symbol": "Pm-3m" }, "detail": "on-hull OQMD Ni3 Si1 at x(SI)=0.2500", "material_id": "oqmd-17803" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 150, "symbol": "P321" }, "detail": "on-hull OQMD Ni31 Si12 at x(SI)=0.2791", "material_id": "oqmd-2468" }, { "source": "literature_printed", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 9 }, { "source": "name_token", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Strukturbericht/word 'L12' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for NI3SI_L12: Ni3Si (beta-1, low T)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "NiSi-01Tok.tdb: 'Prototype AuCu3 (cP4, Pm-3m), beta-1'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "NiSi-04Tok.tdb: 'Prototype AuCu3 (cP4, Pm-3m), beta-1'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "NiSi-05Mie.tdb: 'Prototype AuCu3 (cP4, Pm-3m), beta-1'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "NiSi-23Wit.tdb: 'Prototype AuCu3 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"symbol": "Fm-3m" }, "detail": "on-hull MP Si2Ni at x(SI)=0.6667", "material_id": "mp-aaaaadkd" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "on-hull OQMD Ni1 Si2 at x(SI)=0.6667", "material_id": "oqmd-20679" }, { "source": "sgte_mmc2", "structure_type": "st:nisi2-ht", "prototype": "(NiSi2-ht)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NISI2_H: NiSi2 (high T)" } ], "literature_values": 0 }, { "id": "phase:ni-sm:ni19sm5", "system": "NI-SM", "preferred_name": "NI19SM5", "tdb_names": [ "NI19SM5" ], "stoichiometry": { "NI": 0.7916666666666666, "SM": 0.20833333333333334 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Ni19Sm5)", "strukturbericht": null, "pearson": "hR72", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:ni19sm5-hp96", "prototype": "(Ni19Sm5)", "strukturbericht": null, "pearson": "hP96", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI19SM5: Ni19Sm5" }, { "source": "sgte_mmc2", "structure_type": "st:ni19sm5-hr72", "prototype": "(Ni19Sm5)", "strukturbericht": null, "pearson": "hR72", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for NI19SM5: Ni19Sm5" } ], "literature_values": 10 }, { "id": "phase:ni-sm:ni2sm3", "system": "NI-SM", "preferred_name": "NI2SM3", "tdb_names": [ "NI2SM3" ], "stoichiometry": { "NI": 0.4, "SM": 0.6 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Ni2Sm3)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 8 }, { "source": "sgte_mmc2", "structure_type": "st:ni2sm3", "prototype": "(Ni2Sm3)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NI2SM3: Ni2Sm3" } ], "literature_values": 8 }, { "id": "phase:ni-sm:ni7sm2", "system": "NI-SM", "preferred_name": "NI7SM2", "tdb_names": [ "NI7SM2" ], "stoichiometry": { "NI": 0.7777777777777778, "SM": 0.2222222222222222 }, "review_reasons": [ "mp_oqmd_space_groups_differ", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Sm2Ni7 at x(SM)=0.2222", "material_id": "mp-aaacpqcs" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Ni7 Sm2 at x(SM)=0.2222", "material_id": "oqmd-669439" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI7SM2: Ni7Sm2 (high T), see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for NI7SM2: Ni7Sm2 (low T), see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": null, "symbol": "R-3m, low T" }, "detail": "NiSm-16Rah.tdb: 'Prototype Co7Gd2 (hR18, R-3m, low T) and Ce2Ni7 (hP36, P6_3/mmc, high T)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": null, "symbol": "R-3m, low T" }, "detail": "NiSm-98Su.tdb: 'Prototype Co7Gd2 (hR18, R-3m, low T) and Ce2Ni7 (hP36, P6_3/mmc, high T)'" } ], "literature_values": 10 }, { "id": "phase:ni-sn:bcc-a2", "system": "NI-SN", "preferred_name": "BCC_A2", "tdb_names": [ "BCC_A2" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:sgte_mmc2_row_disagrees_with_name", "sgte_mmc2_row_disagrees_with_name:BCC_A2" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Ni3Sn at x(SN)=0.2500", "material_id": "mp-aaaabdto" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "on-hull OQMD Ni3 Sn1 at x(SN)=0.2500", "material_id": "oqmd-17808" }, { "source": "name_token", "structure_type": "st:a2-w-ci2", "prototype": "W", "strukturbericht": "A2", "pearson": "cI2", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Strukturbericht/word 'A2' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d0-3-bif3-cf16", "prototype": "BiF3", "strukturbericht": "D0_3", "pearson": "cF16", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Hallstedt 2025 mmc2 row for BCC_A2: Ni3Sb (high T), Ni3Sn (high T)" } ], "literature_values": 0 }, { "id": "phase:ni-sn:ni3sn2", "system": "NI-SN", "preferred_name": "NI3SN2_LT", "tdb_names": [ "NI3SN2", "NI3SN2_LT" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "on-hull MP Ni3Sn2 at x(SN)=0.4000", "material_id": "mp-aaabmcsm" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 6, "symbol": "Pm" }, "detail": "on-hull MP Ni4Sn3 at x(SN)=0.4286", "material_id": "mp-aaacrmgs" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "on-hull OQMD Ni3 Sn2 at x(SN)=0.4000", "material_id": "oqmd-17811" }, { "source": "literature_printed", "structure_type": null, "prototype": "InNi2", "strukturbericht": null, "pearson": "hP6", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 23 }, { "source": "sgte_mmc2", "structure_type": "st:b8-2-inni2-hp6", "prototype": "InNi2", "strukturbericht": "B8_2", "pearson": "hP6", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI3SN2: Ni3Sn2 (high T), see also Ni3Sn2" }, { "source": "sgte_mmc2", "structure_type": "st:ni3sn2-op20", "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row for NI3SN2: Ni3Sn2 (low T), see also InNi2" }, { "source": "sgte_mmc2", "structure_type": "st:ni3sn2-op20", "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "Hallstedt 2025 mmc2 row for NI3SN2_LT: Ni3Sn2 (low T)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "InNi2", "strukturbericht": null, "pearson": "hP6", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiSn-03Mie.tdb: 'Prototype InNi2 (hP6, P6_3/mmc), high T and'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-03Mie.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-04Liu.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "InNi2", "strukturbericht": null, "pearson": "hP6", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiSn-05Liu.tdb: 'Prototype InNi2 (hP6, P6_3/mmc), high T and'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-05Liu.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "InNi2", "strukturbericht": null, "pearson": "hP6", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiSn-12Zem.tdb: 'Prototype InNi2 (hP6, P6_3/mmc), B8_2, high T and'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-12Zem.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "InNi2", "strukturbericht": null, "pearson": "hP6", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiSn-13Don.tdb: 'Prototype InNi2 (hP6, P6_3/mmc), B8_2, high T and'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-13Don.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-13Liu-fractional.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-13Liu.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-16Ber.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-21Zha.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-22Lia.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": { "number": null, "symbol": "Pnma" }, "detail": "NiSn-99Gho.tdb: 'Prototype Ni3Sn2 (oP20, Pnma), low T'" } ], "literature_values": 38 }, { "id": "phase:ni-sn:ni3sn2-lt", "system": "NI-SN", "preferred_name": "NI3SN2-LT", "tdb_names": [], "stoichiometry": null, "review_reasons": [ "no_bundled_tdb_model", "no_structure_token" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Ni3Sn2", "strukturbericht": null, "pearson": "oP20", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 3 } ], "literature_values": 10 }, { "id": "phase:ni-sr:nisr", "system": "NI-SR", "preferred_name": "NISR", "tdb_names": [ "NISR" ], "stoichiometry": { "NI": 0.5, "SR": 0.5 }, "review_reasons": [ "no_on_hull_entry_in_mp", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P63/mmc" }, "detail": "on-hull OQMD Ni1 Sr1 at x(SR)=0.5000", "material_id": "oqmd-1370481" }, { "source": "sgte_mmc2", "structure_type": "st:nisr", "prototype": "(NiSr)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NISR: NiSr" } ], "literature_values": 0 }, { "id": "phase:ni-ta:d0a-ii-ni3x", "system": "NI-TA", "preferred_name": "NI3X_II_D0A", "tdb_names": [ "NI3X_II_D0A" ], "stoichiometry": null, "review_reasons": [ "unrecognised_name_tokens:NI3X,II" ], "candidates": [ { "source": "name_token", "structure_type": "st:d0-a-beta-cu3ti-op8", "prototype": "beta-Cu3Ti", "strukturbericht": "D0_a", "pearson": "oP8", "space_group": { "number": 59, "symbol": "Pmmn" }, "detail": "Strukturbericht/word 'D0A' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-Cu3Ti", "strukturbericht": null, "pearson": "oP8", "space_group": { "number": null, "symbol": "Pmmn" }, "detail": "NiTa-09Zho.tdb: 'Prototype beta-Cu3Ti (oP8, Pmmn)'" } ], "literature_values": 0 }, { "id": "phase:ni-ta:d0a-ni3x", "system": "NI-TA", "preferred_name": "NI3X_D0A", "tdb_names": [ "NI3X_D0A" ], "stoichiometry": null, "review_reasons": [ "unrecognised_name_tokens:NI3X" ], "candidates": [ { "source": "name_token", "structure_type": "st:d0-a-beta-cu3ti-op8", "prototype": "beta-Cu3Ti", "strukturbericht": "D0_a", "pearson": "oP8", "space_group": { "number": 59, "symbol": "Pmmn" }, "detail": "Strukturbericht/word 'D0A' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d0-a-beta-cu3ti-op8", "prototype": "beta-Cu3Ti", "strukturbericht": "D0_a", "pearson": "oP8", "space_group": { "number": 59, "symbol": "Pmmn" }, "detail": "Hallstedt 2025 mmc2 row for NI3X_D0A: MoNi3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-Cu3Ti", "strukturbericht": null, "pearson": "oP8", "space_group": { "number": null, "symbol": "Pmmn" }, "detail": "NiTa-09Zho.tdb: 'Prototype beta-Cu3Ti (oP8, Pmmn)'" } ], "literature_values": 0 }, { "id": "phase:ni-ta:ni8ta", "system": "NI-TA", "preferred_name": "NI8TA", "tdb_names": [ "NI8TA" ], "stoichiometry": { "NI": 0.8888888888888888, "TA": 0.1111111111111111 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull OQMD Ni8 Ta1 at x(TA)=0.1111", "material_id": "oqmd-1374096" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Pt8Ti", "strukturbericht": null, "pearson": "tI18", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "NiTa-94Ans.tdb: 'Prototype Pt8Ti (tI18, I4/mmm)'" } ], "literature_values": 4 }, { "id": "phase:ni-ta:nita-d85", "system": "NI-TA", "preferred_name": "NITA_D85", "tdb_names": [ "NITA_D85" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_D8_5", "stoichiometry_contradicts_D8_5:NiTa-94Ans.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 27 }, { "source": "name_token", "structure_type": "st:d8-5-fe7w6-hr13", "prototype": "Fe7W6", "strukturbericht": "D8_5", "pearson": "hR13", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Strukturbericht/word 'D85' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d8-5-fe7w6-hr13", "prototype": "Fe7W6", "strukturbericht": "D8_5", "pearson": "hR13", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for NITA_D85: NiTa" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-09Zho.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-18Cac.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase); 4:2:1:6 in 18Cac'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-18Zho.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-19Zho.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-20Yan.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-94Ans.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Fe7W6", "strukturbericht": null, "pearson": "hR13", "space_group": { "number": null, "symbol": "R-3m; mu-phase" }, "detail": "NiTa-99Cui-LB.tdb: 'Prototype Fe7W6 (hR13, R-3m; mu-phase)'" } ], "literature_values": 38 }, { "id": "phase:ni-tb:ni7tb2", "system": "NI-TB", "preferred_name": "NI7TB2", "tdb_names": [ "NI7TB2" ], "stoichiometry": { "NI": 0.7777777777777778, "TB": 0.2222222222222222 }, "review_reasons": [ "no_structure_token", "sgte_mmc2_row_disagrees_with_dft", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Tb2Ni7 at x(TB)=0.2222", "material_id": "mp-aaacprlj" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Ni7 Tb2 at x(TB)=0.2222", "material_id": "oqmd-2028135" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 19 }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI7TB2: Ni7Tb2, see also Co7Gd2" }, { "source": "sgte_mmc2", "structure_type": "st:co7gd2-hr18", "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for NI7TB2: Ni7Tb2, see also Ce2Ni7" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiTb-04Ron.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiTb-23Ye.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiTb-24Rah.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc) and Co7Gd2 (hR18, R-3m)'" } ], "literature_values": 21 }, { "id": "phase:ni-te:ni20te17", "system": "NI-TE", "preferred_name": "NI20TE17", "tdb_names": [ "NI20TE17" ], "stoichiometry": { "NI": 0.5405405405405406, "TE": 0.4594594594594595 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Ni20Te17)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:ni20te17", "prototype": "(Ni20Te17)", "strukturbericht": null, "pearson": null, "space_group": null, "detail": "Hallstedt 2025 mmc2 row for NI20TE17: Ni20Te17 (gamma-2, high T)" } ], "literature_values": 10 }, { "id": "phase:ni-te:nite-beta", "system": "NI-TE", "preferred_name": "NITE_BETA_HT", "tdb_names": [ "NITE_BETA_HT" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_compound_differs_from_site_ratios", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 11, "symbol": "P2_1/m" }, "detail": "on-hull MP Ni3Te2 at x(TE)=0.4000", "material_id": "mp-aaaabuah" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 155, "symbol": "R32" }, "detail": "on-hull OQMD Ni3 Te2 at x(TE)=0.4000", "material_id": "oqmd-2169784" }, { "source": "literature_printed", "structure_type": null, "prototype": "Cu2Se-beta", "strukturbericht": null, "pearson": "cF44", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 12 }, { "source": "sgte_mmc2", "structure_type": "st:cu2se-beta-cf44", "prototype": "Cu2Se-beta", "strukturbericht": null, "pearson": "cF44", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Hallstedt 2025 mmc2 row for NITE_BETA_HT: Ni3Te2 (beta-1, high T)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cu2Se-beta", "strukturbericht": null, "pearson": "cF44", "space_group": { "number": null, "symbol": "Fm-3m" }, "detail": "NiTe-19Arv.tdb: 'Prototype Cu2Se-beta (cF44, Fm-3m), beta-1 (high T), structure uncertain'" } ], "literature_values": 12 }, { "id": "phase:ni-th:ni17th2", "system": "NI-TH", "preferred_name": "NI17TH2", "tdb_names": [ "NI17TH2" ], "stoichiometry": { "NI": 0.9047619047619048, "TH": 0.09523809523809523 }, "review_reasons": [ "assessment_declared_compound_differs_from_model_composition", "no_on_hull_entry_in_both", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI17TH2: Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiTh-09Wan.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc)'" } ], "literature_values": 0 }, { "id": "phase:ni-th:ni7th2-alpha", "system": "NI-TH", "preferred_name": "NI7TH2_ALPHA", "tdb_names": [ "NI7TH2_ALPHA" ], "stoichiometry": { "NI": 0.7777777777777778, "TH": 0.2222222222222222 }, "review_reasons": [ "no_structure_token", "polymorph_family:other phases of this system have the same composition" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "on-hull MP Th2Ni7 at x(TH)=0.2222", "material_id": "mp-aaabxioi" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Ni7 Th2 at x(TH)=0.2222", "material_id": "oqmd-1982047" }, { "source": "sgte_mmc2", "structure_type": "st:ce2ni7-hp36", "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for NI7TH2_ALPHA: Ni7Th2-alpha" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ce2Ni7", "strukturbericht": null, "pearson": "hP36", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "NiTh-09Wan.tdb: 'Prototype Ce2Ni7 (hP36, P6_3/mmc)'" } ], "literature_values": 7 }, { "id": "phase:ni-th:ni7th2-beta", "system": "NI-TH", "preferred_name": "NI7TH2_BETA", 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"structure_type": null, "prototype": "Co7Gd2", "strukturbericht": null, "pearson": "hR18", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "NiTh-09Wan.tdb: 'Prototype Co7Gd2 (hR18, R-3m)'" } ], "literature_values": 2 }, { "id": "phase:ni-ti:bcc-4sl", "system": "NI-TI", "preferred_name": "BCC_4SL", "tdb_names": [ "BCC_4SL" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:order_disorder_ambiguity", "order_disorder_ambiguity:NiTi-14Hu.tdb_model_is_partitioned", "sgte_mmc2_row_disagrees_with_name:BCC_4SL", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "on-hull MP Ti2Ni at x(TI)=0.6667", "material_id": "mp-aaaaacro" }, { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 11, "symbol": "P2_1/m" }, "detail": "on-hull MP TiNi at x(TI)=0.5000", "material_id": "mp-aaaaaboi" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 62, "symbol": "Pnma" }, "detail": "on-hull OQMD Ni1 Ti1 at x(TI)=0.5000", "material_id": "oqmd-2036103" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "on-hull OQMD Ni1 Ti2 at x(TI)=0.6667", "material_id": "oqmd-1372059" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 136, "symbol": "P42/mnm" }, "detail": "on-hull OQMD Ni4 Ti11 at x(TI)=0.7333", "material_id": "oqmd-1515810" }, { "source": "name_token", "structure_type": "st:a2-w-ci2", "prototype": "W", "strukturbericht": "A2", "pearson": "cI2", "space_group": { "number": 229, "symbol": "Im-3m" }, "detail": "Strukturbericht/word 'A2' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:b2-cscl-cp2", "prototype": "CsCl", "strukturbericht": "B2", "pearson": "cP2", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for BCC_4SL: AlFe, AlMn, AlNi, NiTi" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CsCl", "strukturbericht": null, "pearson": "B2", "space_group": { "number": null, "symbol": "cP2, Pm-3m" }, "detail": "NiTi-14Hu.tdb: 'Prototype CsCl (B2, cP2, Pm-3m), NaTl (B32, cF16, Fd-3m),'" } ], "literature_values": 0 }, { "id": "phase:ni-ti:fcc-4sl", "system": "NI-TI", "preferred_name": "FCC_4SL", "tdb_names": [ "FCC_4SL" ], "stoichiometry": null, "review_reasons": [ "order_disorder_ambiguity:NiTi-09Key.tdb_model_is_partitioned", "order_disorder_ambiguity:NiTi-14Hu.tdb_model_is_partitioned", "unrecognised_name_tokens:4SL" ], "candidates": [ { "source": "name_token", "structure_type": "st:a1-cu-cf4", "prototype": "Cu", "strukturbericht": "A1", "pearson": "cF4", "space_group": { "number": 225, "symbol": "Fm-3m" }, "detail": "Strukturbericht/word 'A1' in the TDB name" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "NiTi-09Key.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m, L1_2" }, "detail": "NiTi-14Hu.tdb: 'Prototype AuCu3 (cP4, Pm-3m, L1_2) and AuCu (tP4, P4/mmm, L1_0)'" } ], "literature_values": 0 }, { "id": "phase:ni-ti:niti2", "system": "NI-TI", "preferred_name": "NITI2", "tdb_names": [ "NITI2" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "no_structure_token", "off_stoichiometric_model" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 10 }, { "source": "sgte_mmc2", "structure_type": "st:niti2-cf96", "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": 227, "symbol": "Fd-3m" }, "detail": "Hallstedt 2025 mmc2 row for NITI2: NiTi2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-04Tok.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-09Key.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-13Pov.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-14Hu.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-15San.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-16Ber.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-18Hua.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-21Jin.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-22Sun.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-92Sau.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-95Oh.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-96Bel-LB.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "NiTi2", "strukturbericht": null, "pearson": "cF96", "space_group": { "number": null, "symbol": "Fd-3m" }, "detail": "NiTi-99Tan.tdb: 'Prototype NiTi2 (cF96, Fd-3m)'" } ], "literature_values": 22 }, { "id": "phase:ni-u:ni3u", "system": "NI-U", "preferred_name": "NI3U", "tdb_names": [ "NI3U" ], "stoichiometry": { "NI": 0.77, "U": 0.23 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_row_incomplete" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "(Ni3U)", "strukturbericht": null, "pearson": "?", "space_group": null, "detail": "printed 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"candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull MP Sm2Zn17 at x(ZN)=0.8947", "material_id": "mp-aaaabtlg" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "on-hull OQMD Sm2 Zn17 at x(ZN)=0.8947", "material_id": "oqmd-17372" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 16 }, { "source": "sgte_mmc2", "structure_type": "st:ni17th2-hp38", "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": 194, "symbol": "P6_3/mmc" }, "detail": "Hallstedt 2025 mmc2 row for SM2ZN17: Sm2Zn17 (RT), see also Th2Zn17" }, { "source": "sgte_mmc2", "structure_type": "st:th2zn17-hr19", "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": 166, "symbol": "R-3m" }, "detail": "Hallstedt 2025 mmc2 row for SM2ZN17: Sm2Zn17 (HT), see also Ni17Th2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "SmZn-09Jia.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), RT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "SmZn-09Jia.tdb: 'Prototype Th2Zn17 (hR19, R-3m), HT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ni17Th2", "strukturbericht": null, "pearson": "hP38", "space_group": { "number": null, "symbol": "P6_3/mmc" }, "detail": "SmZn-09Liu.tdb: 'Prototype Ni17Th2 (hP38, P6_3/mmc), RT'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Th2Zn17", "strukturbericht": null, "pearson": "hR19", "space_group": { "number": null, "symbol": "R-3m" }, "detail": "SmZn-09Liu.tdb: 'Prototype Th2Zn17 (hR19, R-3m), HT'" } ], "literature_values": 22 }, { "id": "phase:sm-zn:smzn11-d2b", "system": "SM-ZN", "preferred_name": "SMZN11_D2B", "tdb_names": [ "SMZN11_D2B" ], "stoichiometry": { "SM": 0.08333333333333333, "ZN": 0.9166666666666666 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_D2_b", "stoichiometry_contradicts_D2_b:SmZn-09Jia.tdb", "stoichiometry_contradicts_D2_b:SmZn-09Liu.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Mn12Th", "strukturbericht": null, "pearson": "tI26", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 6 }, { "source": "name_token", "structure_type": "st:d2-b-mn12th-ti26", "prototype": "Mn12Th", "strukturbericht": "D2_b", "pearson": "tI26", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Strukturbericht/word 'D2B' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:d2-b-mn12th-ti26", "prototype": "Mn12Th", "strukturbericht": "D2_b", "pearson": "tI26", "space_group": { "number": 139, "symbol": "I4/mmm" }, "detail": "Hallstedt 2025 mmc2 row for SMZN11_D2B: SmZn11" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Mn12Th", "strukturbericht": null, "pearson": "tI26", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "SmZn-09Jia.tdb: 'Prototype Mn12Th (tI26, I4/mmm)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Mn12Th", "strukturbericht": null, "pearson": "tI26", "space_group": { "number": null, "symbol": "I4/mmm" }, "detail": "SmZn-09Liu.tdb: 'Prototype Mn12Th (tI26, I4/mmm)'" } ], "literature_values": 6 }, { "id": "phase:sn-tb:sn3tb", "system": "SN-TB", "preferred_name": "SN3TB", "tdb_names": [ "SN3TB" ], "stoichiometry": { "SN": 0.75, "TB": 0.25 }, "review_reasons": [ "no_on_hull_entry_in_both", "no_structure_token", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:gdsn2-75-oc16", "prototype": "GdSn2.75", "strukturbericht": null, "pearson": "oC16", "space_group": { "number": 38, "symbol": "Amm2" }, "detail": "Hallstedt 2025 mmc2 row for SN3TB: Sn3Tb (see also AuCu3)" }, { "source": "sgte_mmc2", "structure_type": "st:l1-2-aucu3-cp4", "prototype": "AuCu3", "strukturbericht": "L1_2", "pearson": "cP4", "space_group": { "number": 221, "symbol": "Pm-3m" }, "detail": "Hallstedt 2025 mmc2 row for SN3TB: Sn3Tb (see also GdSn2.75)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "AuCu3", "strukturbericht": null, "pearson": "cP4", "space_group": { "number": null, "symbol": "Pm-3m" }, "detail": "SnTb-18Wan.tdb: 'Prototype AuCu3 (cP4, Pm-3m) and GdSn2.75 (oC16, Amm2)'" } ], "literature_values": 0 }, { "id": "phase:sn-u:u-tetragonal", "system": "SN-U", "preferred_name": "TETRAGONAL_U", "tdb_names": [ "TETRAGONAL_U" ], "stoichiometry": null, "review_reasons": [ "name_has_descriptive_tokens:TETRAGONAL", "no_structure_token" ], "candidates": [ { "source": "sgte_mmc2", "structure_type": "st:a-b-beta-u-tp30", "prototype": "beta-U", "strukturbericht": "A_b", "pearson": "tP30", "space_group": { "number": 136, "symbol": "P4_2/mnm" }, "detail": "Hallstedt 2025 mmc2 row for TETRAGONAL_U: beta-U" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "SnU-21Wan.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "beta-U", "strukturbericht": null, "pearson": "tP30", "space_group": { "number": null, "symbol": "P4_2/mnm, SB: A_b" }, "detail": "SnU-87She.tdb: 'Prototype beta-U (tP30, P4_2/mnm, SB: A_b)'" } ], "literature_values": 6 }, { "id": "phase:sn-v:sn2v-cb", "system": "SN-V", "preferred_name": "SN2V_CB", "tdb_names": [ "SN2V_CB" ], "stoichiometry": { "SN": 0.66, "V": 0.34 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C_b", "stoichiometry_contradicts_C_b:SnV-08Che.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:c-b-cumg2-of48", "prototype": "CuMg2", "strukturbericht": "C_b", "pearson": "oF48", "space_group": { "number": 70, "symbol": "Fddd" }, "detail": "Strukturbericht/word 'CB' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c-b-cumg2-of48", "prototype": "CuMg2", "strukturbericht": "C_b", "pearson": "oF48", "space_group": { "number": 70, "symbol": "Fddd" }, "detail": "Hallstedt 2025 mmc2 row for SN2V_CB: Sn2V" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CuMg2", "strukturbericht": null, "pearson": "oF48", "space_group": { "number": null, "symbol": "Fddd" }, "detail": "SnV-08Che.tdb: 'Prototype CuMg2 (oF48, Fddd)'" } ], "literature_values": 0 }, { "id": "phase:sn-v:sn3v2-cb", "system": "SN-V", "preferred_name": "SN3V2_CB", "tdb_names": [ "SN3V2_CB" ], "stoichiometry": { "SN": 0.6, "V": 0.4 }, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_C_b", "stoichiometry_contradicts_C_b:SnV-02Stu-LB.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:c-b-cumg2-of48", "prototype": "CuMg2", "strukturbericht": "C_b", "pearson": "oF48", "space_group": { "number": 70, "symbol": "Fddd" }, "detail": "Strukturbericht/word 'CB' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:c-b-cumg2-of48", "prototype": "CuMg2", "strukturbericht": "C_b", "pearson": "oF48", "space_group": { "number": 70, "symbol": "Fddd" }, "detail": "Hallstedt 2025 mmc2 row for SN3V2_CB: Sn3V2" }, { "source": "tdb_comment", "structure_type": null, "prototype": "CuMg2", "strukturbericht": null, "pearson": "oF48", "space_group": { "number": null, "symbol": "Fddd" }, "detail": "SnV-02Stu-LB.tdb: 'Prototype CuMg2 (oF48, Fddd)'" } ], "literature_values": 0 }, { "id": "phase:sn-v:snv3-a15", "system": "SN-V", "preferred_name": "SNV3_A15", "tdb_names": [ "SNV3_A15" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:models_disagree_on_composition", "models_disagree_on_composition", "stoichiometry_contradicts_A15:SnV-02Stu-LB.tdb", "stoichiometry_contradicts_A15:SnV-08Che.tdb" ], "candidates": [ { "source": "name_token", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Strukturbericht/word 'A15' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Hallstedt 2025 mmc2 row for SNV3_A15: SnV3" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnV-02Stu-LB.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnV-08Che.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" } ], "literature_values": 0 }, { "id": "phase:sn-zr:sn3zr5-eta", "system": "SN-ZR", "preferred_name": "SN3ZR5_ETA", "tdb_names": [ "SN3ZR5_ETA" ], "stoichiometry": null, "review_reasons": [ "no_structure_token", "off_stoichiometric_model", "sgte_mmc2_rows_disagree" ], "candidates": [ { "source": "dft_mp", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 193, "symbol": "P6_3/mcm" }, "detail": "on-hull MP Zr5Sn3 at x(ZR)=0.6250", "material_id": "mp-aaabdbfm" }, { "source": "dft_oqmd", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": { "number": 193, "symbol": "P63/mcm" }, "detail": "on-hull OQMD Sn3 Zr5 at x(ZR)=0.6250", "material_id": "oqmd-94311" }, { "source": "literature_printed", "structure_type": null, "prototype": "Ga4Ti5", "strukturbericht": null, "pearson": "hP18", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 13 }, { "source": "sgte_mmc2", "structure_type": "st:d8-8-mn5si3-hp16", "prototype": "Mn5Si3", "strukturbericht": "D8_8", "pearson": "hP16", "space_group": { "number": 193, "symbol": "P6_3/mcm" }, "detail": "Hallstedt 2025 mmc2 row for SN3ZR5_ETA: Sn3Zr5 (joins Sn4Zr5 at high T, see also Ga4Ti5)" }, { "source": "sgte_mmc2", "structure_type": "st:ga4ti5-hp18", "prototype": "Ga4Ti5", "strukturbericht": null, "pearson": "hP18", "space_group": { "number": 193, "symbol": "P6_3/mcm" }, "detail": "Hallstedt 2025 mmc2 row for SN3ZR5_ETA: Sn4Zr5 (joins Sn3Zr5 at high T, see also Mn5Si3)" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ga4Ti5", "strukturbericht": null, "pearson": "hP18", "space_group": { "number": null, "symbol": "P6_3/mcm" }, "detail": "SnZr-08Jer.tdb: 'Prototype Ga4Ti5 (hP18, P6_3/mcm), Sn4Zr5'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ga4Ti5", "strukturbericht": null, "pearson": "hP18", "space_group": { "number": null, "symbol": "P6_3/mcm" }, "detail": "SnZr-19Laf.tdb: 'Prototype Ga4Ti5 (hP18, P6_3/mcm), Sn4Zr5'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Ga4Ti5", "strukturbericht": null, "pearson": "hP18", "space_group": { "number": null, "symbol": "P6_3/mcm" }, "detail": "SnZr-24Pen.tdb: 'Prototype Ga4Ti5 (hP18, P6_3/mcm), Sn4Zr5'" } ], "literature_values": 18 }, { "id": "phase:sn-zr:snzr4-a15", "system": "SN-ZR", "preferred_name": "SNZR4_A15", "tdb_names": [ "SNZR4_A15" ], "stoichiometry": null, "review_reasons": [ "assessment_declared_blocked_by:stoichiometry_contradicts_A15", "stoichiometry_contradicts_A15:SnZr-98Kor.tdb", "stoichiometry_contradicts_A15:SnZr-98Sub-LB.tdb", "stoichiometry_contradicts_A15:SnZr-98Sub-orig.tdb", "stoichiometry_contradicts_A15:SnZr-99Dup.tdb" ], "candidates": [ { "source": "literature_printed", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": null, "detail": "printed with a label mapped to this phase", "count": 11 }, { "source": "name_token", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Strukturbericht/word 'A15' in the TDB name" }, { "source": "sgte_mmc2", "structure_type": "st:a15-cr3si-cp8", "prototype": "Cr3Si", "strukturbericht": "A15", "pearson": "cP8", "space_group": { "number": 223, "symbol": "Pm-3n" }, "detail": "Hallstedt 2025 mmc2 row for SNZR4_A15: SnZr4" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnZr-08Jer.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnZr-19Laf.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnZr-24Pen.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": null, "symbol": "Pm-3n" }, "detail": "SnZr-98Kor.tdb: 'Prototype Cr3Si (cP8, Pm-3n)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": "Cr3Si", "strukturbericht": null, "pearson": "cP8", "space_group": { "number": 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null, "strukturbericht": null, "pearson": null, "space_group": null, "detail": "ZnZr-06Arr-first.tdb: 'Prototype ? (c**)'" }, { "source": "tdb_comment", "structure_type": null, "prototype": null, "strukturbericht": null, "pearson": null, "space_group": null, "detail": "ZnZr-06Arr-second.tdb: 'Prototype ? (c**)'" } ], "literature_values": 7 } ], "cite_as": { "dataset": "phase-registry", "version": "2026.10", "release_tag": "v2026.10", "license": "CC-BY-4.0", "status": "Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.", "title": "ORCHID-Registry: phase registry of binary systems", "doi": "10.5281/zenodo.23735970", "url": "https://doi.org/10.5281/zenodo.23735970", "text": "R. Arróyave, J. Saal, D. Shin, ORCHID-Registry: phase registry of binary systems (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735970", "bibtex": "@misc{orchid_phase_registry_2026,\n author = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n title = {{ORCHID-Registry: phase registry of binary systems}},\n version = {2026.10},\n publisher = {Zenodo},\n year = {2026},\n doi = {10.5281/zenodo.23735970},\n url = {https://doi.org/10.5281/zenodo.23735970},\n note = {Version 1, machine-extracted}\n}", "also_cite": [ "B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file", "A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0)", "J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0)", "the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work)" ], "part_of": { "title": "ORCHID data: umbrella record of the ORCHID datasets", "doi": "10.5281/zenodo.23736065", "url": "https://doi.org/10.5281/zenodo.23736065", "text": "R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065", "bibtex": "@misc{orchid_data_2026,\n author = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n title = {{ORCHID data: umbrella record of the ORCHID datasets}},\n version = {2026.10},\n publisher = {Zenodo},\n year = {2026},\n doi = {10.5281/zenodo.23736065},\n url = {https://doi.org/10.5281/zenodo.23736065},\n note = {Version 1, machine-extracted}\n}" } } }