Ca–Sb phases

9 phases (tier A 5, tier B 2, tier C 1, liquid 1); 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 · Ca–Sb system page · Markdown · field reference

Phases of the Ca–Sb system (9)
Phase	Structure	Basis	Stability (calculated)	Literature values	TDB models
RHOMBOHEDRAL_A7 phase:ca-sb:a7-rhombohedral	alpha-As · A7 · hR2 · R-3m (166)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–900 K, x(Sb) 1–1	0	1
BCC_A2 phase:ca-sb:bcc-a2	W · A2 · cI2 · Im-3m (229)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 716.03–1115 K, x(Sb) 0–0	0	1
CA11SB10 phase:ca-sb:ca11sb10	Ge10Ho11 · tI84 · I4/mmm (139)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–1400.21 K, x(Sb) 0.47619–0.47619	11	1
CA2SB phase:ca-sb:ca2sb	La2Sb · tI12 · I4/mmm (139)	tier C: assessor-stated (Hallstedt 2025 crystallographic table)	stable in 1 of 1 calculated diagram(s): 300–1108.52 K, x(Sb) 0.33333–0.33333	6	1
CA5SB3_D88 phase:ca-sb:ca5sb3-d88	Mn5Si3 · D8_8 · hP16 · P6_3/mcm (193)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1152.9 K, x(Sb) 0.375–0.375	0	1
CASB2 phase:ca-sb:casb2	CaSb2 · mP6 · P2_1/m (11)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–909.28 K, x(Sb) 0.66667–0.66667	10	1
FCC_A1 phase:ca-sb:fcc-a1	Cu · A1 · cF4 · Fm-3m (225)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–716.03 K, x(Sb) 0–0	0	1
HCP_A3 phase:ca-sb: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:ca-sb:liquid	liquid	liquid	stable in 1 of 1 calculated diagram(s): 854.86–2500 K, x(Sb) 0–1	2	1

RHOMBOHEDRAL_A7 (Ca–Sb)

Id: phase:ca-sb:a7-rhombohedral; status assigned
Structure: alpha-As · A7 · hR2 · R-3m (166); type st:a7-alpha-as-hr2; tier A: standard phase name; confidence high
Stoichiometry: Sb 1.0000
Stability: stable in 1 of 1 calculated diagram(s): 300–900 K, x(Sb) 1–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-sb:a7-rhombohedral
tdb: tdb:CaSb-15Qin.tdb:RHOMBOHEDRAL_A7

TDB models of RHOMBOHEDRAL_A7 (1): PHASE and CONSTITUENT statements as written

CaSb-15Qin.tdb: RHOMBOHEDRAL_A7, type code %, sha256 91e975d298107dc1…

45: PHASE RHOMBOHEDRAL_A7 % 1 1 !
46: CONST RHOMBOHEDRAL_A7 : SB : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase

BCC_A2 (Ca–Sb)

Id: phase:ca-sb: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): 716.03–1115 K, x(Sb) 0–0
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-sb:bcc-a2
tdb: tdb:CaSb-15Qin.tdb:BCC_A2

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

CaSb-15Qin.tdb: BCC_A2, type code %B, sha256 91e975d298107dc1…

35: PHASE BCC_A2 %B 2 1 3 !
36: CONST BCC_A2 : CA% SB : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase

CA11SB10 (Ca–Sb)

Id: phase:ca-sb:ca11sb10; status assigned
Structure: Ge10Ho11 · tI84 · I4/mmm (139); type st:ge10ho11-ti84; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Ca 0.5238, Sb 0.4762
Stability: stable in 1 of 1 calculated diagram(s): 300–1400.21 K, x(Sb) 0.47619–0.47619
Literature: 11 values (11 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:ca-sb:ca11sb10
mp: mp:mp-aaaaascv
oqmd: oqmd:oqmd-32356
paper: paper:10.1016/j.calphad.2014.10.008:Ca11Sb10
tdb: tdb:CaSb-15Qin.tdb:CA11SB10

TDB models of CA11SB10 (1): PHASE and CONSTITUENT statements as written

CaSb-15Qin.tdb: CA11SB10, type code %, sha256 91e975d298107dc1…

60: PHASE CA11SB10 % 2 11 10 !
61: CONST CA11SB10 : CA : SB : !

Example references (3 of 3; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase; reports values for this phase
doi:10.1515/htmp.1999.18.3.151 A. Bouhajib,, M. Notin,, A. Nadiri,, A. Yacoubi,, Calorimetric Study Coupled With A Numerical Optimization Technique For The Ca-Sb System, High Temperature Materials and Processes 18, 151-158 (1999).
cited as the source of values for this phase
doi:10.1515/znb-1976-0105 Klaus Deller, Brigitte Eisenmann, Zur Kenntnis von Ca11Sb10 und Ca11Bi10, Zeitschrift für Naturforschung B 31, 29-34 (1976).
cited as the source of values for this phase

CA2SB (Ca–Sb)

Id: phase:ca-sb:ca2sb; status assigned
Structure: La2Sb · tI12 · I4/mmm (139); type st:la2sb-ti12; tier C: assessor-stated (Hallstedt 2025 crystallographic table); confidence assessor-stated
Structure source: B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, supplementary crystallographic table (mmc2) doi:10.1016/j.calphad.2025.102833
Caveat: not certain from the name or DFT alone (mp_oqmd_space_groups_differ, no_structure_token); structure as stated in the SGTE crystallographic table for this phase name and system
Stoichiometry: Ca 0.6667, Sb 0.3333
Stability: stable in 1 of 1 calculated diagram(s): 300–1108.52 K, x(Sb) 0.33333–0.33333
Literature: 6 values (6 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-sb:ca2sb
paper: paper:10.1016/j.calphad.2014.10.008:Ca2Sb
tdb: tdb:CaSb-15Qin.tdb:CA2SB

TDB models of CA2SB (1): PHASE and CONSTITUENT statements as written

CaSb-15Qin.tdb: CA2SB, type code %, sha256 91e975d298107dc1…

50: PHASE CA2SB % 2 2 1 !
51: CONST CA2SB : CA : SB : !

Example references (2 of 2; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase; reports values for this phase
doi:10.1515/znb-1974-1-207 B. Eisenmann, Herbert Schäfer, Die Kristallstrukturen der Verbindungen Ca2Sb und Ca2Bi / The Crystal Structures of Ca2Sb and Ca2Bi, Zeitschrift für Naturforschung B 29, 13-15 (1974).
cited as the source of values for this phase

CA5SB3_D88 (Ca–Sb)

Id: phase:ca-sb:ca5sb3-d88; status assigned
Structure: Mn5Si3 · D8_8 · hP16 · P6_3/mcm (193); type st:d8-8-mn5si3-hp16; tier A: standard phase name; confidence high
Stoichiometry: Ca 0.6250, Sb 0.3750
Stability: stable in 1 of 1 calculated diagram(s): 300–1152.9 K, x(Sb) 0.375–0.375
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-sb:ca5sb3-d88
tdb: tdb:CaSb-15Qin.tdb:CA5SB3_D88

TDB models of CA5SB3_D88 (1): PHASE and CONSTITUENT statements as written

CaSb-15Qin.tdb: CA5SB3_D88, type code %, sha256 91e975d298107dc1…

55: PHASE CA5SB3_D88 % 2 5 3 !
56: CONST CA5SB3_D88 : CA : SB : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase

CASB2 (Ca–Sb)

Id: phase:ca-sb:casb2; status assigned
Structure: CaSb2 · mP6 · P2_1/m (11); type st:casb2-mp6; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Ca 0.3333, Sb 0.6667
Stability: stable in 1 of 1 calculated diagram(s): 300–909.28 K, x(Sb) 0.66667–0.66667
Literature: 10 values (10 accepted) from 1 papers
Interactive: phase registry entry

Names (5): corpus: corpus:phase:ca-sb:casb2
mp: mp:mp-aaaaalcf
oqmd: oqmd:oqmd-1772
paper: paper:10.1016/j.calphad.2014.10.008:CaSb2
tdb: tdb:CaSb-15Qin.tdb:CASB2

TDB models of CASB2 (1): PHASE and CONSTITUENT statements as written

CaSb-15Qin.tdb: CASB2, type code %, sha256 91e975d298107dc1…

65: PHASE CASB2 % 2 1 2 !
66: CONST CASB2 : CA : SB : !

Example references (2 of 2; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase; reports values for this phase
doi:10.1515/znb-1976-0105 Klaus Deller, Brigitte Eisenmann, Zur Kenntnis von Ca11Sb10 und Ca11Bi10, Zeitschrift für Naturforschung B 31, 29-34 (1976).
cited as the source of values for this phase

FCC_A1 (Ca–Sb)

Id: phase:ca-sb: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): 300–716.03 K, x(Sb) 0–0
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-sb:fcc-a1
tdb: tdb:CaSb-15Qin.tdb:FCC_A1

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

CaSb-15Qin.tdb: FCC_A1, type code %A, sha256 91e975d298107dc1…

30: PHASE FCC_A1 %A 2 1 1 !
31: CONST FCC_A1 : CA% SB : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase

HCP_A3 (Ca–Sb)

Id: phase:ca-sb: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: not stable in 1 calculated diagram(s)
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:ca-sb:hcp-a3
tdb: tdb:CaSb-15Qin.tdb:HCP_A3

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

CaSb-15Qin.tdb: HCP_A3, type code %A, sha256 91e975d298107dc1…

40: PHASE HCP_A3 %A 2 1 0.5 !
41: CONST HCP_A3 : CA SB : VA : !

Example references (1 of 1; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase

LIQUID (Ca–Sb)

Id: phase:ca-sb:liquid; status assigned
Structure: liquid; type st:liquid; liquid; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 854.86–2500 K, x(Sb) 0–1
Literature: 2 values (2 accepted) from 1 papers
Interactive: phase registry entry

Names (3): corpus: corpus:phase:ca-sb:liquid
paper: paper:10.1016/j.calphad.2014.10.008:liquid
tdb: tdb:CaSb-15Qin.tdb:LIQUID

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

CaSb-15Qin.tdb: LIQUID, type code %, sha256 91e975d298107dc1…

25: PHASE LIQUID:L % 1 1 !
26: CONST LIQUID:L : CA SB : !

Example references (2 of 2; assessments first):

doi:10.1016/j.calphad.2014.10.008 Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015).
assessment that models this phase; reports values for this phase
doi:10.1515/htmp.1999.18.3.151 A. Bouhajib,, M. Notin,, A. Nadiri,, A. Yacoubi,, Calorimetric Study Coupled With A Numerical Optimization Technique For The Ca-Sb System, High Temperature Materials and Processes 18, 151-158 (1999).
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}
}