Ca–Zn phases

12 phases (tier A 8, tier B 1, liquid 1, needs_review 2); 12 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 · Ca–Zn system page · Markdown · field reference

Phases of the Ca–Zn system (12)
Phase	Structure	Basis	Stability (calculated)	Literature values	TDB models
BCC_A2 phase:ca-zn:bcc-a2	W · A2 · cI2 · Im-3m (229)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 715.33–1118 K, x(Zn) 0–0.00137	0	1
CA3ZN_E1A phase:ca-zn:ca3zn-e1a	Re3B · E1_a · oC16 · Cmcm (63)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–665.87 K, x(Zn) 0.25–0.25	4	1
CA5ZN3_D8L phase:ca-zn:ca5zn3-d8l	Cr5B3 · D8_l · tI32 · I4/mcm (140)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–685.83 K, x(Zn) 0.375–0.375	4	1
CAZN_B33 phase:ca-zn:cazn-b33	CrB · B33 · oC8 · Cmcm (63)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–710.83 K, x(Zn) 0.5–0.5	4	1
CAZN11 phase:ca-zn:cazn11	BaCd11 · tI48 · I4_1/amd (141)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–999.3 K, x(Zn) 0.91667–0.91667	6	1
CAZN13_D23 phase:ca-zn:cazn13-d23	NaZn13 · D2_3 · cF112 · Fm-3c (226)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–941.8 K, x(Zn) 0.92857–0.92857	4	1
CAZN2 phase:ca-zn:cazn2		needs_review	stable in 1 of 1 calculated diagram(s): 300–976.39 K, x(Zn) 0.66667–0.66667	6	1
CAZN3 phase:ca-zn:cazn3		needs_review	stable in 1 of 1 calculated diagram(s): 300–914.57 K, x(Zn) 0.75–0.75	6	1
CAZN5_D2D phase:ca-zn:cazn5-d2d	CaCu5 · D2_d · hP6 · P6/mmm (191)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–969.31 K, x(Zn) 0.83333–0.83333	6	1
FCC_A1 phase:ca-zn:fcc-a1	Cu · A1 · cF4 · Fm-3m (225)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–717.33 K, x(Zn) 0–0.00113	2	1
HCP_A3 phase:ca-zn:hcp-a3	Mg · A3 · hP2 · P6_3/mmc (194)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–2498.93 K, x(Zn) 1–1	2	1
LIQUID phase:ca-zn:liquid	liquid	liquid	stable in 1 of 1 calculated diagram(s): 664.85–2500 K, x(Zn) 0–1	25	1

BCC_A2 (Ca–Zn)

Id: phase:ca-zn:bcc-a2; status assigned
Structure: W · A2 · cI2 · Im-3m (229); type st:a2-w-ci2; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 715.33–1118 K, x(Zn) 0–0.00137
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-zn:bcc-a2
tdb: tdb:CaZn-01Bru-LB.tdb:BCC_A2

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

CaZn-01Bru-LB.tdb: BCC_A2, type code %B, sha256 eb4fa78bc4dab537…

37: PHASE BCC_A2 %B 2 1 3 !
38: CONST BCC_A2 : CA% ZN : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase

CA3ZN_E1A (Ca–Zn)

Id: phase:ca-zn:ca3zn-e1a; status assigned
Structure: Re3B · E1_a · oC16 · Cmcm (63); type st:e1-a-re3b-oc16; tier A: standard phase name; confidence high
Stoichiometry: Ca 0.7500, Zn 0.2500
Stability: stable in 1 of 1 calculated diagram(s): 300–665.87 K, x(Zn) 0.25–0.25
Literature: 4 values (4 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:ca3zn-e1a
paper: paper:10.1016/s0364-5916(01)00057-8:Ca3Zn
tdb: tdb:CaZn-01Bru-LB.tdb:CA3ZN_E1A

TDB models of CA3ZN_E1A (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CA3ZN_E1A, type code %, sha256 eb4fa78bc4dab537…

47: PHASE CA3ZN_E1A % 2 3 1 !
48: CONST CA3ZN_E1A : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CA5ZN3_D8L (Ca–Zn)

Id: phase:ca-zn:ca5zn3-d8l; status assigned
Structure: Cr5B3 · D8_l · tI32 · I4/mcm (140); type st:d8-l-cr5b3-ti32; tier A: standard phase name; confidence high
Caveat: DFT agrees: on-hull mp-aaaaaede and oqmd-9986, space group 140
Stoichiometry: Ca 0.6250, Zn 0.3750
Stability: stable in 1 of 1 calculated diagram(s): 300–685.83 K, x(Zn) 0.375–0.375
Literature: 4 values (4 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:ca-zn:ca5zn3-d8l
mp: mp:mp-aaaaaede
oqmd: oqmd:oqmd-9986
paper: paper:10.1016/s0364-5916(01)00057-8:Ca5Zn3
tdb: tdb:CaZn-01Bru-LB.tdb:CA5ZN3_D8L

TDB models of CA5ZN3_D8L (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CA5ZN3_D8L, type code %, sha256 eb4fa78bc4dab537…

52: PHASE CA5ZN3_D8L % 2 5 3 !
53: CONST CA5ZN3_D8L : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN_B33 (Ca–Zn)

Id: phase:ca-zn:cazn-b33; status assigned
Structure: CrB · B33 · oC8 · Cmcm (63); type st:b33-crb-oc8; tier A: standard phase name; confidence high
Stoichiometry: Ca 0.5000, Zn 0.5000
Stability: stable in 1 of 1 calculated diagram(s): 300–710.83 K, x(Zn) 0.5–0.5
Literature: 4 values (4 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:cazn-b33
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN_B33

TDB models of CAZN_B33 (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN_B33, type code %, sha256 eb4fa78bc4dab537…

57: PHASE CAZN_B33 % 2 1 1 !
58: CONST CAZN_B33 : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN11 (Ca–Zn)

Id: phase:ca-zn:cazn11; status assigned
Structure: BaCd11 · tI48 · I4_1/amd (141); type st:bacd11-ti48; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Ca 0.0833, Zn 0.9167
Stability: stable in 1 of 1 calculated diagram(s): 300–999.3 K, x(Zn) 0.91667–0.91667
Literature: 6 values (6 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:ca-zn:cazn11
mp: mp:mp-aaaabbmd
oqmd: oqmd:oqmd-28978
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn11
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN11

TDB models of CAZN11 (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN11, type code %, sha256 eb4fa78bc4dab537…

77: PHASE CAZN11 % 2 1 11 !
78: CONST CAZN11 : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN13_D23 (Ca–Zn)

Id: phase:ca-zn:cazn13-d23; status assigned
Structure: NaZn13 · D2_3 · cF112 · Fm-3c (226); type st:d2-3-nazn13-cf112; tier A: standard phase name; confidence high
Stoichiometry: Ca 0.0714, Zn 0.9286
Stability: stable in 1 of 1 calculated diagram(s): 300–941.8 K, x(Zn) 0.92857–0.92857
Literature: 4 values (4 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:cazn13-d23
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn13
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN13_D23

TDB models of CAZN13_D23 (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN13_D23, type code %, sha256 eb4fa78bc4dab537…

82: PHASE CAZN13_D23 % 2 1 13 !
83: CONST CAZN13_D23 : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN2 (Ca–Zn)

Id: phase:ca-zn:cazn2; status needs_review
No structure assigned. Why: dft_space_group_74_matches_2_structure_types; no_structure_token
Candidate (dft_mp): Imma (74) — on-hull MP CaZn2 at x(ZN)=0.6667
Candidate (dft_oqmd): Imma (74) — on-hull OQMD Ca1 Zn2 at x(ZN)=0.6667
Candidate (dft_space_group_and_stoichiometry): CeCu2 · oI12 · Imma (74) — space group 74 and stoichiometry match
Candidate (dft_space_group_and_stoichiometry): Hg2K · oI12 · Imma (74) — space group 74 and stoichiometry match
Candidate (tdb_comment): Hg2K · oI12 · Imma — CaZn-01Bru-LB.tdb: 'Prototype Hg2K (oI12, Imma)'
Stoichiometry: Ca 0.3333, Zn 0.6667
Stability: stable in 1 of 1 calculated diagram(s): 300–976.39 K, x(Zn) 0.66667–0.66667
Literature: 6 values (6 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:cazn2
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn2
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN2

TDB models of CAZN2 (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN2, type code %, sha256 eb4fa78bc4dab537…

62: PHASE CAZN2 % 2 1 2 !
63: CONST CAZN2 : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN3 (Ca–Zn)

Id: phase:ca-zn:cazn3; status needs_review
No structure assigned. Why: no_on_hull_entry_in_both; no_structure_token
Candidate (tdb_comment): CaZn3 · hP32 · P6_3/mmc — CaZn-01Bru-LB.tdb: 'Prototype CaZn3 (hP32, P6_3/mmc)'
Stoichiometry: Ca 0.2500, Zn 0.7500
Stability: stable in 1 of 1 calculated diagram(s): 300–914.57 K, x(Zn) 0.75–0.75
Literature: 6 values (5 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:cazn3
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn3
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN3

TDB models of CAZN3 (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN3, type code %, sha256 eb4fa78bc4dab537…

67: PHASE CAZN3 % 2 1 3 !
68: CONST CAZN3 : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

CAZN5_D2D (Ca–Zn)

Id: phase:ca-zn:cazn5-d2d; status assigned
Structure: CaCu5 · D2_d · hP6 · P6/mmm (191); type st:d2-d-cacu5-hp6; tier A: standard phase name; confidence high
Caveat: DFT agrees: on-hull mp-aaaaacos and oqmd-11010, space group 191
Stoichiometry: Ca 0.1667, Zn 0.8333
Stability: stable in 1 of 1 calculated diagram(s): 300–969.31 K, x(Zn) 0.83333–0.83333
Literature: 6 values (6 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:ca-zn:cazn5-d2d
mp: mp:mp-aaaaacos
oqmd: oqmd:oqmd-11010
paper: paper:10.1016/s0364-5916(01)00057-8:CaZn5
tdb: tdb:CaZn-01Bru-LB.tdb:CAZN5_D2D

TDB models of CAZN5_D2D (1): PHASE and CONSTITUENT statements as written

CaZn-01Bru-LB.tdb: CAZN5_D2D, type code %, sha256 eb4fa78bc4dab537…

72: PHASE CAZN5_D2D % 2 1 5 !
73: CONST CAZN5_D2D : CA : ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

FCC_A1 (Ca–Zn)

Id: phase:ca-zn: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): 300–717.33 K, x(Zn) 0–0.00113
Literature: 2 values (2 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:fcc-a1
paper: paper:10.1016/s0364-5916(01)00057-8:αCa
tdb: tdb:CaZn-01Bru-LB.tdb:FCC_A1

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

CaZn-01Bru-LB.tdb: FCC_A1, type code %A, sha256 eb4fa78bc4dab537…

32: PHASE FCC_A1 %A 2 1 1 !
33: CONST FCC_A1 : CA% ZN : VA : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

HCP_A3 (Ca–Zn)

Id: phase:ca-zn:hcp-a3; status assigned
Structure: Mg · A3 · hP2 · P6_3/mmc (194); type st:a3-mg-hp2; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–2498.93 K, x(Zn) 1–1
Literature: 2 values (2 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-zn:hcp-a3
paper: paper:10.1016/s0364-5916(01)00057-8:Zn
tdb: tdb:CaZn-01Bru-LB.tdb:HCP_A3

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

CaZn-01Bru-LB.tdb: HCP_A3, type code %A, sha256 eb4fa78bc4dab537…

42: PHASE HCP_A3 %A 2 1 0.5 !
43: CONST HCP_A3 : CA ZN% : VA : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for this phase

LIQUID (Ca–Zn)

Id: phase:ca-zn:liquid; status assigned
Structure: liquid; type st:liquid; liquid; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 664.85–2500 K, x(Zn) 0–1
Literature: 25 values (25 accepted) from 1 papers
Interactive: phase registry entry

Names (4): corpus: corpus:phase:ca-zn:liquid
paper: paper:10.1016/s0364-5916(01)00057-8:L, paper:10.1016/s0364-5916(01)00057-8:liquid
tdb: tdb:CaZn-01Bru-LB.tdb:LIQUID

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

CaZn-01Bru-LB.tdb: LIQUID, type code %, sha256 eb4fa78bc4dab537…

27: PHASE LIQUID:L % 1 1 !
28: CONST LIQUID:L : CA ZN : !

Example references (2 of 2; assessments first):

doi:10.1016/S0364-5916(01)00057-8 C.O. Brubaker, Z.-K. Liu, Calphad, 25, 381-90(2001).
assessment that models this phase; reports values for this phase
doi:10.1007/bf02843309 V.P. Itkin and C. B. Alcock, Bull. Alloy Phase Diagrams, 11 (1990) 328-333.
cited as the source of values for 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}
}