Ca–Sb system

37 accepted literature values from 1 paper(s) (experimental 17, model 14, DFT 4, unspecified 2); 1 calculated phase diagram(s).

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (9) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	17
model	14
DFT	4
unspecified	2

Accepted values by property group
Property group	Values
phase transition	2
formation	15
crystal structure	20

Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Assessments with a calculated phase diagram
TDB file	Assessment	SHA-256	Links
CaSb-15Qin.tdb	S. Qin, S. Liu, C. Zhang, J. Xin, Y. Wang, Y. Du, Calphad, 48, 35-42(2015). doi:10.1016/j.calphad.2014.10.008	`91e975d298107dc1f1bd015a0a0a1f5e9211d2df3760064fdad74dffd2b9f9bc`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
CaSb-15Qin.tdb	1152.9	LIQUID (x(Sb) 0.28335) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619)
CaSb-15Qin.tdb	1152.9	LIQUID (x(Sb) 0.28322) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619)
CaSb-15Qin.tdb	1152.9	LIQUID (x(Sb) 0.28337) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619)
CaSb-15Qin.tdb	1115	BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0) + CA11SB10 (x(Sb) 0.47619)
CaSb-15Qin.tdb	1108.52	LIQUID (x(Sb) 0.24985) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375)
CaSb-15Qin.tdb	1108.52	LIQUID (x(Sb) 0.24986) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375)
CaSb-15Qin.tdb	1108.52	LIQUID (x(Sb) 0.24984) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375)
CaSb-15Qin.tdb	933.67	BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0.12608) + CA2SB (x(Sb) 0.33333)
CaSb-15Qin.tdb	933.67	BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0.12604) + CA2SB (x(Sb) 0.33333)
CaSb-15Qin.tdb	909.28	CA11SB10 (x(Sb) 0.47619) + CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.7656)
CaSb-15Qin.tdb	909.28	CA11SB10 (x(Sb) 0.47619) + CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.76557)
CaSb-15Qin.tdb	854.86	CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.84103) + RHOMBOHEDRAL_A7 (x(Sb) 1)
CaSb-15Qin.tdb	854.86	CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.84106) + RHOMBOHEDRAL_A7 (x(Sb) 1)
CaSb-15Qin.tdb	716.03	BCC_A2 (x(Sb) 0) + FCC_A1 (x(Sb) 0) + CA2SB (x(Sb) 0.33333)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Ca–Sb system (15)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location	Quote
Ca11Sb10	Ca11Sb10	-112 kJ/mol-atom ± 5	1100	experimental	-100.068 (mp-aaaaascv)	-92.512 (oqmd-32356)	[1] Qin 2015 cites Bouhajib 1990	Table 3, p. 3, row 14 report
Ca11Sb10	Ca11Sb10	-107 kJ/mol-atom ± 3	1078	experimental	-100.068 (mp-aaaaascv)	-92.512 (oqmd-32356)	[1] Qin 2015 cites Bouhajib 1999 doi	Table 3, p. 3, row 13 report
Ca11Sb10	Ca11Sb10	-96.8 kJ/mol-atom	298.15	model	-100.068 (mp-aaaaascv)	-92.512 (oqmd-32356)	[1] Qin 2015	Table 3, p. 3, row 16 report
Ca11Sb10		-96 unspecified ± 5	1100.15	experimental			[1] Qin 2015 cites Bouhajib 1990	p. 3 report	Bouhajib [23,24] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively.
Ca11Sb10		-92.36 kJ/mol-atom	0	DFT			[1] Qin 2015	Table 3, p. 3, row 15 report
Ca2Sb		-86.47 kJ/mol-atom	0	DFT			[1] Qin 2015	Table 3, p. 3, row 7 report
Ca2Sb	Ca2Sb	-76.94 kJ/mol-atom	298.15	model	-91.218 (mp-aaaaaort)	-86.636 (oqmd-1641)	[1] Qin 2015	Table 3, p. 3, row 8 report
Ca5Sb3		-112 unspecified ± 5	1100.15	experimental			[1] Qin 2015 cites Bouhajib 1990	p. 3 report	Bouhajib [23,24] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively.
Ca5Sb3		-96.14 kJ/mol-atom	0	DFT			[1] Qin 2015	Table 3, p. 3, row 11 report
Ca5Sb3		-96 per mol-atom ± 5	1100	experimental			[1] Qin 2015 cites Bouhajib 1990	Table 3, p. 3, row 10 report
Ca5Sb3	Ca5Sb3	-86 kJ/mol-atom ± 6	1078	experimental	-102.076 (mp-aaaaazzo)	-96.307 (oqmd-113707)	[1] Qin 2015 cites Bouhajib 1999 doi	Table 3, p. 3, row 9 report
Ca5Sb3		-86 per mol-atom ± 6	1078	experimental			[1] Qin 2015 cites Bouhajib 1999 doi	Table 3, p. 3, row 9 report
Ca5Sb3	Ca5Sb3	-84.44 kJ/mol-atom	298.15	model	-102.076 (mp-aaaaazzo)	-96.307 (oqmd-113707)	[1] Qin 2015	Table 3, p. 3, row 12 report
CaSb2	CaSb2	-75 kJ/mol-atom	298.15	model	-71.466 (mp-aaaaalcf)	-60.097 (oqmd-1772)	[1] Qin 2015	Table 3, p. 3, row 18 report
CaSb2		-60.18 kJ/mol-atom	0	DFT			[1] Qin 2015	Table 3, p. 3, row 17 report

Other properties

Phase transition (2)

Phase transition, Ca–Sb system
Property	Value	T (K)	Phases / composition	Class	Source	Location	Quote
Phase transition	1258.15 K	1258.15	congruent transformation	experimental	[1] Qin 2015 cites Niyazova 1976	p. 2 report	By means of DTA, Bouhajib et al. [18] reported that the congruent melting point of Ca11Sb10 (1120 °C) contrasts with the corresponding value of 985 °C reported by Niyazova et al. [14].
Phase transition	1393.15 K	1393.15	congruent transformation	experimental	[1] Qin 2015 cites Bouhajib 1999 doi	p. 2 report	By means of DTA, Bouhajib et al. [18] reported that the congruent melting point of Ca11Sb10 (1120 °C) contrasts with the corresponding value of 985 °C reported by Niyazova et al. [14].

Crystal structure (20)

Crystal structure, Ca–Sb system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	120.3 Å		Ca11Sb10 alloy: Sb 0.47619	model	[1] Qin 2015	Table 1, p. 2, row 19 report
Lattice a	47.7 Å		Ca2Sb alloy: Sb 0.333333	model	[1] Qin 2015	Table 1, p. 2, row 15 report
Lattice a	90.8 Å		Ca5Sb3 alloy: Sb 0.375	model	[1] Qin 2015	Table 1, p. 2, row 17 report
Lattice a	46.59 Å		CaSb2 alloy: Sb 0.666667	model	[1] Qin 2015	Table 1, p. 2, row 21 report
Lattice a	119.4 Å	298.15	Ca11Sb10 alloy: Sb 0.47619	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 18 report
Lattice a	46.7 Å	298.15	Ca2Sb alloy: Sb 0.333333	experimental	[1] Qin 2015 cites Eisenmann 1974 doi	Table 1, p. 2, row 14 report
Lattice a	90.31 Å	298.15	Ca5Sb3 alloy: Sb 0.375	unspecified	[1] Qin 2015 cites Leon-Escamilla 2006 doi	Table 1, p. 2, row 16 report
Lattice a	47.46 Å	298.15	CaSb2 alloy: Sb 0.666667	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 20 report
Lattice b	43.09 Å		CaSb2 alloy: Sb 0.666667	model	[1] Qin 2015	Table 1, p. 2, row 21 report
Lattice b	41.77 Å	298.15	CaSb2 alloy: Sb 0.666667	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 20 report
Lattice c	173.8 Å		Ca11Sb10 alloy: Sb 0.47619	model	[1] Qin 2015	Table 1, p. 2, row 19 report
Lattice c	167.4 Å		Ca2Sb alloy: Sb 0.333333	model	[1] Qin 2015	Table 1, p. 2, row 15 report
Lattice c	69.56 Å		Ca5Sb3 alloy: Sb 0.375	model	[1] Qin 2015	Table 1, p. 2, row 17 report
Lattice c	88.4 Å		CaSb2 alloy: Sb 0.666667	model	[1] Qin 2015	Table 1, p. 2, row 21 report
Lattice c	174 Å	298.15	Ca11Sb10 alloy: Sb 0.47619	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 18 report
Lattice c	162.8 Å	298.15	Ca2Sb alloy: Sb 0.333333	experimental	[1] Qin 2015 cites Eisenmann 1974 doi	Table 1, p. 2, row 14 report
Lattice c	70.25 Å	298.15	Ca5Sb3 alloy: Sb 0.375	unspecified	[1] Qin 2015 cites Leon-Escamilla 2006 doi	Table 1, p. 2, row 16 report
Lattice c	89.91 Å	298.15	CaSb2 alloy: Sb 0.666667	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 20 report
lattice beta	105.47 deg		CaSb2 alloy: Sb 0.666667	model	[1] Qin 2015	Table 1, p. 2, row 21 report
lattice beta	104.14 deg	298.15	CaSb2 alloy: Sb 0.666667	experimental	[1] Qin 2015 cites Deller 1976 doi	Table 1, p. 2, row 20 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

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). doi:10.1016/j.calphad.2014.10.008

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735569
R. Arróyave, J. Saal, D. Shin, ORCHID-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735859
R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735891
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 the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); 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). 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_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@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}
}