Pd–S phases

10 phases (tier A 5, tier B 2, liquid 1, needs_review 2); 8 stable in a calculated diagram. Structure types are assigned only when the stored evidence supports an assignment under the stated tier rules (tier A: standard phase name; tier B: unique Materials Project + OQMD on-hull match, DFT-supported; tier C: one structure stated by the assessment's crystallographic table, assessor-stated); other phases list candidates and are marked needs_review. Stability is from phase diagrams calculated with pycalphad from the SGTE binary collection (evidence class: model).

Data: interactive registry · full JSON · Pd–S system page · Markdown · field reference

Phases of the Pd–S system (10)
Phase	Structure	Basis	Stability (calculated)	Literature values	TDB models
ORTHORHOMBIC_A16 phase:pd-s:a16-orthorhombic	alpha-S · A16 · oF128 · Fddd (70)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–368.3 K, x(S) 1–1	0	1
BCC_A2 phase:pd-s:bcc-a2	W · A2 · cI2 · Im-3m (229)	tier A: standard phase name	not stable in 1 calculated diagram(s)	0	1
FCC_A1 phase:pd-s:fcc-a1	Cu · A1 · cF4 · Fm-3m (225)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1852.05 K, x(S) 0–0	2	1
HCP_A3 phase:pd-s:hcp-a3	Mg · A3 · hP2 · P6_3/mmc (194)	tier A: standard phase name	not stable in 1 calculated diagram(s)	0	1
LIQUID phase:pd-s:liquid	liquid	liquid	stable in 1 of 1 calculated diagram(s): 300–2500 K, x(S) 0–1	10	1
PD16S7 phase:pd-s:pd16s7	Pd16S7 · cI46 · I-43m (217)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–917.23 K, x(S) 0.30435–0.30435	9	1
PD3S phase:pd-s:pd3s		needs_review	stable in 1 of 1 calculated diagram(s): 836.33–918.75 K, x(S) 0.25–0.25	9	1
PD4S phase:pd-s:pd4s	Pd4Se · tP10 · P-42_1c (114)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–1047.05 K, x(S) 0.2–0.2	11	1
PDS_B34 phase:pd-s:pds-b34	PdS · B34 · tP16 · P4_2/m (84)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1272.85 K, x(S) 0.5–0.5	9	1
MONOCLINIC_S phase:pd-s:s-monoclinic		needs_review	stable in 1 of 1 calculated diagram(s): 368.3–2499.55 K, x(S) 1–1	0	1

ORTHORHOMBIC_A16 (Pd–S)

Id: phase:pd-s:a16-orthorhombic; status assigned
Structure: alpha-S · A16 · oF128 · Fddd (70); type st:a16-alpha-s-of128; tier A: standard phase name; confidence high
Stoichiometry: S 1.0000
Stability: stable in 1 of 1 calculated diagram(s): 300–368.3 K, x(S) 1–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-s:a16-orthorhombic
tdb: tdb:PdS-10Hu.tdb:ORTHORHOMBIC_A16

TDB models of ORTHORHOMBIC_A16 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: ORTHORHOMBIC_A16, type code %, sha256 11a6e85b5b6570eb…

48: PHASE ORTHORHOMBIC_A16 % 1 1 !
49: CONST ORTHORHOMBIC_A16 : S : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase

BCC_A2 (Pd–S)

Id: phase:pd-s:bcc-a2; status assigned
Structure: W · A2 · cI2 · Im-3m (229); type st:a2-w-ci2; tier A: standard phase name; confidence high
Stability: not stable in 1 calculated diagram(s)
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-s:bcc-a2
tdb: tdb:PdS-10Hu.tdb:BCC_A2

TDB models of BCC_A2 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: BCC_A2, type code %B, sha256 11a6e85b5b6570eb…

38: PHASE BCC_A2 %B 2 1 3 !
39: CONST BCC_A2 : PD S : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase

FCC_A1 (Pd–S)

Id: phase:pd-s:fcc-a1; status assigned
Structure: Cu · A1 · cF4 · Fm-3m (225); type st:a1-cu-cf4; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–1852.05 K, x(S) 0–0
Literature: 2 values (2 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:pd-s:fcc-a1
paper: paper:10.1016/j.calphad.2010.07.002:(Pd)
tdb: tdb:PdS-10Hu.tdb:FCC_A1

TDB models of FCC_A1 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: FCC_A1, type code %A, sha256 11a6e85b5b6570eb…

33: PHASE FCC_A1 %A 2 1 1 !
34: CONST FCC_A1 : PD S : VA : !

Example references (2 of 2; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase

HCP_A3 (Pd–S)

Id: phase:pd-s:hcp-a3; status assigned
Structure: Mg · A3 · hP2 · P6_3/mmc (194); type st:a3-mg-hp2; tier A: standard phase name; confidence high
Stoichiometry: Pd 1.0000
Stability: not stable in 1 calculated diagram(s)
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-s:hcp-a3
tdb: tdb:PdS-10Hu.tdb:HCP_A3

TDB models of HCP_A3 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: HCP_A3, type code %A, sha256 11a6e85b5b6570eb…

43: PHASE HCP_A3 %A 2 1 0.5 !
44: CONST HCP_A3 : PD : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase

LIQUID (Pd–S)

Id: phase:pd-s:liquid; status assigned
Structure: liquid; type st:liquid; liquid; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–2500 K, x(S) 0–1
Literature: 10 values (10 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:pd-s:liquid
paper: paper:10.1016/j.calphad.2010.07.002:L
tdb: tdb:PdS-10Hu.tdb:LIQUID

TDB models of LIQUID (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: LIQUID, type code %, sha256 11a6e85b5b6570eb…

28: PHASE LIQUID:L % 1 1 !
29: CONST LIQUID:L : PD S : !

Example references (2 of 2; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase

PD16S7 (Pd–S)

Id: phase:pd-s:pd16s7; status assigned
Structure: Pd16S7 · cI46 · I-43m (217); type st:pd16s7-ci46; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Pd 0.6957, S 0.3043
Stability: stable in 1 of 1 calculated diagram(s): 300–917.23 K, x(S) 0.30435–0.30435
Literature: 9 values (9 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:pd-s:pd16s7
mp: mp:mp-aaaaaapd
oqmd: oqmd:oqmd-6171
paper: paper:10.1016/j.calphad.2010.07.002:Pd16S7
tdb: tdb:PdS-10Hu.tdb:PD16S7

TDB models of PD16S7 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: PD16S7, type code %, sha256 11a6e85b5b6570eb…

68: PHASE PD16S7 % 2 16 7 !
69: CONST PD16S7 : PD : S : !

Example references (4 of 4; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase
doi:10.1006/jcht.1997.0328 A. Zubkov, T. Fujino, N. Sato, K. Yamada, Enthalpies of formation of the palladium sulphides, The Journal of Chemical Thermodynamics 30, 571-581 (1998).
cited as the source of values for this phase
doi:10.1007/bf02657499 Jeffrey R. Taylor, Phase relationships and thermodynamic properties of the Pd-S system, Metall Trans B 16, 143-148 (1985).
cited as the source of values for this phase

PD3S (Pd–S)

Id: phase:pd-s:pd3s; status needs_review
No structure assigned. Why: assessment_declared_blocked_by:sgte_mmc2_row_disagrees_with_dft; dft_space_group_63_matches_6_structure_types; no_structure_token; sgte_mmc2_row_disagrees_with_dft
Candidate (dft_mp): Cmcm (63) — on-hull MP Pd3S at x(S)=0.2500
Candidate (dft_oqmd): Cmcm (63) — on-hull OQMD Pd3 S1 at x(S)=0.2500
Candidate (dft_space_group_and_stoichiometry): (AgCa3) · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): Cd3Er · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): CeZn3 · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): DyGe3 · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): Re3B · E1_a · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): NdTe3 · oC16 · Cmcm (63) — space group 63 and stoichiometry match
Stoichiometry: Pd 0.7500, S 0.2500
Stability: stable in 1 of 1 calculated diagram(s): 836.33–918.75 K, x(S) 0.25–0.25
Literature: 9 values (9 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:pd-s:pd3s
paper: paper:10.1016/j.calphad.2010.07.002:Pd3S
tdb: tdb:PdS-10Hu.tdb:PD3S

TDB models of PD3S (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: PD3S, type code %, sha256 11a6e85b5b6570eb…

63: PHASE PD3S % 2 3 1 !
64: CONST PD3S : PD : S : !

Example references (4 of 4; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase
doi:10.1006/jcht.1997.0328 A. Zubkov, T. Fujino, N. Sato, K. Yamada, Enthalpies of formation of the palladium sulphides, The Journal of Chemical Thermodynamics 30, 571-581 (1998).
cited as the source of values for this phase
doi:10.1007/bf02657499 Jeffrey R. Taylor, Phase relationships and thermodynamic properties of the Pd-S system, Metall Trans B 16, 143-148 (1985).
cited as the source of values for this phase

PD4S (Pd–S)

Id: phase:pd-s:pd4s; status assigned
Structure: Pd4Se · tP10 · P-42_1c (114); type st:pd4se-tp10; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Pd 0.8000, S 0.2000
Stability: stable in 1 of 1 calculated diagram(s): 300–1047.05 K, x(S) 0.2–0.2
Literature: 11 values (11 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:pd-s:pd4s
mp: mp:mp-aaaaalot
oqmd: oqmd:oqmd-4447
paper: paper:10.1016/j.calphad.2010.07.002:Pd4S
tdb: tdb:PdS-10Hu.tdb:PD4S

TDB models of PD4S (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: PD4S, type code %, sha256 11a6e85b5b6570eb…

58: PHASE PD4S % 2 4 1 !
59: CONST PD4S : PD : S : !

Example references (5 of 5; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase
doi:10.1246/bcsj.35.1543 Kichizo Niwa, Toshio Yokokawa, Toshiro Isoya, Equilibria in the PdS–H2–Pd4S–H2S and Pd4S–H2–Pd–H2S Systems, Bulletin of the Chemical Society of Japan 35, 1543-1545 (1962).
cited as the source of values for this phase
doi:10.1006/jcht.1997.0328 A. Zubkov, T. Fujino, N. Sato, K. Yamada, Enthalpies of formation of the palladium sulphides, The Journal of Chemical Thermodynamics 30, 571-581 (1998).
cited as the source of values for this phase
doi:10.1007/bf02657499 Jeffrey R. Taylor, Phase relationships and thermodynamic properties of the Pd-S system, Metall Trans B 16, 143-148 (1985).
cited as the source of values for this phase

PDS_B34 (Pd–S)

Id: phase:pd-s:pds-b34; status assigned
Structure: PdS · B34 · tP16 · P4_2/m (84); type st:b34-pds-tp16; tier A: standard phase name; confidence high
Stoichiometry: Pd 0.5000, S 0.5000
Stability: stable in 1 of 1 calculated diagram(s): 300–1272.85 K, x(S) 0.5–0.5
Literature: 9 values (9 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:pd-s:pds-b34
paper: paper:10.1016/j.calphad.2010.07.002:PdS
tdb: tdb:PdS-10Hu.tdb:PDS_B34

TDB models of PDS_B34 (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: PDS_B34, type code %, sha256 11a6e85b5b6570eb…

73: PHASE PDS_B34 % 2 1 1 !
74: CONST PDS_B34 : PD : S : !

Example references (5 of 5; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02645396 H Okamoto, Pd-s (palladium-sulfur), JPE 13, 106-107 (1992).
cited as the source of values for this phase
doi:10.1246/bcsj.35.1543 Kichizo Niwa, Toshio Yokokawa, Toshiro Isoya, Equilibria in the PdS–H2–Pd4S–H2S and Pd4S–H2–Pd–H2S Systems, Bulletin of the Chemical Society of Japan 35, 1543-1545 (1962).
cited as the source of values for this phase
doi:10.1006/jcht.1997.0328 A. Zubkov, T. Fujino, N. Sato, K. Yamada, Enthalpies of formation of the palladium sulphides, The Journal of Chemical Thermodynamics 30, 571-581 (1998).
cited as the source of values for this phase
doi:10.1007/bf02657499 Jeffrey R. Taylor, Phase relationships and thermodynamic properties of the Pd-S system, Metall Trans B 16, 143-148 (1985).
cited as the source of values for this phase

MONOCLINIC_S (Pd–S)

Id: phase:pd-s:s-monoclinic; status needs_review
No structure assigned. Why: name_has_descriptive_tokens:MONOCLINIC; no_structure_token
Candidate (sgte_mmc2): beta-S · mP48 · P2_1/c (14) — Hallstedt 2025 mmc2 row for MONOCLINIC_S: beta-S
Candidate (tdb_comment): beta-S · mP48 · P2_1/a — PdS-10Hu.tdb: 'Prototype beta-S (mP48, P2_1/a)'
Stoichiometry: S 1.0000
Stability: stable in 1 of 1 calculated diagram(s): 368.3–2499.55 K, x(S) 1–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-s:s-monoclinic
tdb: tdb:PdS-10Hu.tdb:MONOCLINIC_S

TDB models of MONOCLINIC_S (1): PHASE and CONSTITUENT statements as written

PdS-10Hu.tdb: MONOCLINIC_S, type code %, sha256 11a6e85b5b6570eb…

53: PHASE MONOCLINIC_S % 1 1 !
54: CONST MONOCLINIC_S : S : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2010.07.002 Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).
assessment that models this phase

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Registry: phase registry of binary systems (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735970
R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23736065

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). 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.

@misc{orchid_phase_registry_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Registry: phase registry of binary systems}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735970},
  url       = {https://doi.org/10.5281/zenodo.23735970},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}