Ca–In system

36 accepted literature values from 2 paper(s) (experimental 9, model 18, DFT 3, unspecified 6); 2 calculated phase diagram(s). 3 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (10) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	9
model	18
DFT	3
unspecified	6

Accepted values by property group
Property group	Values
invariant reaction	12
formation	6
crystal structure	18

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
CaIn-13Wan.tdb	L. Wang, Y. Liu, J. Liu, J. Phase Equilib. Diffus., 34, 447-52(2013). doi:10.1007/s11669-013-0258-6	`79293c7821a91f29a4f49502c5907905d30c0242de9768dc75c00221a1e2f3f6`	viewer · TDB · JSON
CaIn-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	`09448428a82f51e5ad99b1aca67a5c6cc0e7c30628a16ff84ff47a104a3b05ce`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
CaIn-13Wan.tdb	1053.2	CAIN (x(In) 0.5) + LIQUID (x(In) 0.5954) + CAIN2 (x(In) 0.66667)
CaIn-13Wan.tdb	1053.2	CAIN (x(In) 0.5) + LIQUID (x(In) 0.59527) + CAIN2 (x(In) 0.66667)
CaIn-13Wan.tdb	1053.2	CAIN (x(In) 0.5) + LIQUID (x(In) 0.59545) + CAIN2 (x(In) 0.66667)
CaIn-13Wan.tdb	938.05	CA3IN (x(In) 0.25) + LIQUID (x(In) 0.36398) + CAIN (x(In) 0.5)
CaIn-13Wan.tdb	938.05	CA3IN (x(In) 0.25) + LIQUID (x(In) 0.36408) + CAIN (x(In) 0.5)
CaIn-13Wan.tdb	905.51	BCC_A2 (x(In) 0) + LIQUID (x(In) 0.0998) + CA3IN (x(In) 0.25)
CaIn-13Wan.tdb	716.03	BCC_A2 (x(In) 0) + FCC_A1 (x(In) 0) + CA3IN (x(In) 0.25)
CaIn-13Wan.tdb	425.75	CAIN2 (x(In) 0.66667) + LIQUID (x(In) 0.99187) + TETRAGONAL_A6 (x(In) 1)
CaIn-13Wan.tdb	425.74	CAIN2 (x(In) 0.66667) + LIQUID (x(In) 0.99194) + TETRAGONAL_A6 (x(In) 1)
CaIn-15Qin.tdb	1051.28	B2_BCC (x(In) 0.5) + LIQUID (x(In) 0.59717) + CAIN2 (x(In) 0.66667)
CaIn-15Qin.tdb	1051.28	B2_BCC (x(In) 0.5) + LIQUID (x(In) 0.59704) + CAIN2 (x(In) 0.66667)
CaIn-15Qin.tdb	1051.28	B2_BCC (x(In) 0.5) + LIQUID (x(In) 0.59718) + CAIN2 (x(In) 0.66667)
CaIn-15Qin.tdb	1051.28	B2_BCC (x(In) 0.5) + LIQUID (x(In) 0.59718) + CAIN2 (x(In) 0.66667)
CaIn-15Qin.tdb	937.83	CA8IN3 (x(In) 0.27273) + LIQUID (x(In) 0.36105) + B2_BCC (x(In) 0.5)
CaIn-15Qin.tdb	937.83	CA8IN3 (x(In) 0.27273) + LIQUID (x(In) 0.36106) + B2_BCC (x(In) 0.5)
CaIn-15Qin.tdb	904.41	B2_BCC (x(In) 0) + LIQUID (x(In) 0.1477) + CA8IN3 (x(In) 0.27273)
CaIn-15Qin.tdb	904.41	BCC_A2 (x(In) 0) + LIQUID (x(In) 0.14764) + CA8IN3 (x(In) 0.27273)
CaIn-15Qin.tdb	716.03	BCC_A2 (x(In) 0) + FCC_A1 (x(In) 0) + CA8IN3 (x(In) 0.27273)
CaIn-15Qin.tdb	716.03	FCC_A1 (x(In) 0) + B2_BCC (x(In) 0) + CA8IN3 (x(In) 0.27273)
CaIn-15Qin.tdb	425.44	CAIN2 (x(In) 0.66667) + LIQUID (x(In) 0.9903) + TETRAGONAL_A6 (x(In) 1)
CaIn-15Qin.tdb	425.43	CAIN2 (x(In) 0.66667) + LIQUID (x(In) 0.99042) + TETRAGONAL_A6 (x(In) 1)

Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull CaIn-13Wan

Invariant reactions (literature)

Invariant reactions reported in the literature for the Ca–In system (12)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1168	congruent melting: liq -> CaIn	L: In 0.5; CaIn: In 0.5	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 6 report
1167.7	congruent melting: liq -> CaIn	L: In 0.5; CaIn: In 0.5	model	[1] Wang 2013	Table 4, p. 5, row 5 report
1111.1	congruent melting: liq -> CaIn2	L: In 0.667; CaIn2: In 0.667	model	[1] Wang 2013	Table 4, p. 5, row 9 report
1108	congruent melting: liq -> CaIn2	L: In 0.667; CaIn2: In 0.667	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 10 report
1056	eutectic: liq -> CaIn + CaIn2	L: In 0.5; CaIn: In 0.5; CaIn2: Ca 0.333333, In 0.666667	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 8 report
1052.8	eutectic: liq -> CaIn + CaIn2	L: In 0.5; CaIn: In 0.5; CaIn2: Ca 0.333333, In 0.666667	model	[1] Wang 2013	Table 4, p. 5, row 7 report
1038.6	eutectic: liq -> (βCa) + Ca3In	L: In 0.25; Ca3In: In 0.25	model	[1] Wang 2013	Table 4, p. 5, row 1 report
1038	congruent melting: liq -> Ca3In	L: In 0.25; Ca3In: In 0.25	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 2 report
938.4	eutectic: liq -> Ca3In + CaIn	L: In 0.25; Ca3In: In 0.25; CaIn: Ca 0.5, In 0.5	model	[1] Wang 2013	Table 4, p. 5, row 3 report
933	eutectic: liq -> Ca3In + CaIn	L: In 0.25; Ca3In: In 0.25; CaIn: Ca 0.5, In 0.5	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 4 report
429	eutectic: liq -> CaIn2 + (In)	L: In 0.667; CaIn2: In 0.667	experimental	[1] Wang 2013 cites Bruzzone 1964 doi	Table 4, p. 5, row 12 report
428.3	eutectic: liq -> CaIn2 + (In)	L: In 0.667; CaIn2: In 0.667	model	[1] Wang 2013	Table 4, p. 5, row 11 report

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–In system (6)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
Ca8In3		-32.87 kJ/mol-atom	0	DFT			[2] Qin 2015	Table 3, p. 3, row 1 report
Ca8In3	Ca8In3	-32.28 kJ/mol-atom	298.15	model	-31.681 (mp-aaacpuqk)	-33.711 (oqmd-10994)	[2] Qin 2015	Table 3, p. 3, row 2 report
CaIn	CaIn	-47.42 kJ/mol-atom	298.15	model	-45.305 (mp-aaaabdzj)	-47.119 (oqmd-2168902)	[2] Qin 2015	Table 3, p. 3, row 4 report
CaIn		-46.76 kJ/mol-atom	0	DFT			[2] Qin 2015	Table 3, p. 3, row 3 report
CaIn2	CaIn2	-43.41 kJ/mol-atom	298.15	model	-40.983 (mp-aaaabfei)	-43.57 (oqmd-10870)	[2] Qin 2015	Table 3, p. 3, row 6 report
CaIn2		-43.4 kJ/mol-atom	0	DFT			[2] Qin 2015	Table 3, p. 3, row 5 report

Other properties

Crystal structure (18)

Crystal structure, Ca–In system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	95.72 Å		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
Lattice a	38.66 Å		CaIn alloy: In 0.5	model	[2] Qin 2015	Table 1, p. 2, row 9 report
Lattice a	54.96 Å		CaIn2 alloy: In 0.666667	model	[2] Qin 2015	Table 1, p. 2, row 11 report
Lattice a	96.06 Å	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report
Lattice a	38.56 Å	298.15	CaIn alloy: In 0.5	experimental	[2] Qin 2015 cites Bruzzone 1964 doi	Table 1, p. 2, row 8 report
Lattice a	48.95 Å	298.15	CaIn2 alloy: In 0.666667	experimental	[2] Qin 2015 cites Iandelli 1964 doi	Table 1, p. 2, row 10 report
Lattice b	97.08 Å		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
Lattice b	97.17 Å	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report
Lattice c	97.83 Å		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
Lattice c	77.2 Å		CaIn2 alloy: In 0.666667	model	[2] Qin 2015	Table 1, p. 2, row 11 report
Lattice c	97.82 Å	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report
Lattice c	77.5 Å	298.15	CaIn2 alloy: In 0.666667	experimental	[2] Qin 2015 cites Iandelli 1964 doi	Table 1, p. 2, row 10 report
lattice alpha	69.72 deg		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
lattice alpha	69.65 deg	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report
lattice beta	78.93 deg		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
lattice beta	78.85 deg	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report
lattice gamma	60.27 deg		Ca8In3 alloy: In 0.272727	model	[2] Qin 2015	Table 1, p. 2, row 7 report
lattice gamma	60.34 deg	298.15	Ca8In3 alloy: In 0.272727	unspecified	[2] Qin 2015 cites Marsh 1988 doi	Table 1, p. 2, row 6 report

Sources

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

Lei Wang, Yajun Liu, Jing Liu, Thermodynamic Basis and Related Phase Equilibria for In-Na and In-Ca Binary Systems, J. Phase Equilib. Diffus. 34, 447-452 (2013). doi:10.1007/s11669-013-0258-6
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}
}