Ca–Li system

8 accepted literature values from 1 paper(s) (experimental 4, model 3, unspecified 1); 1 calculated phase diagram(s).

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (5) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	4
model	3
unspecified	1

Accepted values by property group
Property group	Values
invariant reaction	6
formation	2

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
CaLi-02Gro-LB.tdb	J. Groebner, R. Schmid-Fetzer, A. Pisch, C. Colinet, V.V. Pavlyuk, G.S. Dmytriv, D.G. Kevorkov, O.I. Bodak, Thermochim. Acta, 389, 85-94(2002). doi:10.1016/S0040-6031(01)00842-5	`91ea24f374ce086f3997f8e274d9fa664d5ab91fbc512955fafff8bce4cf8642`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
CaLi-02Gro-LB.tdb	642.54	FCC_A1 (x(Li) 0.06614) + BCC_A2 (x(Li) 0.08624) + LIQUID (x(Li) 0.43535)
CaLi-02Gro-LB.tdb	506.46	FCC_A1 (x(Li) 0.09604) + LIQUID (x(Li) 0.57162) + CALI2_C14 (x(Li) 0.66667)
CaLi-02Gro-LB.tdb	506.46	FCC_A1 (x(Li) 0.09611) + LIQUID (x(Li) 0.57192) + CALI2_C14 (x(Li) 0.66667)
CaLi-02Gro-LB.tdb	418.05	CALI2_C14 (x(Li) 0.66667) + LIQUID (x(Li) 0.9318) + BCC_A2 (x(Li) 0.98724)
CaLi-02Gro-LB.tdb	418.05	CALI2_C14 (x(Li) 0.66667) + LIQUID (x(Li) 0.93203) + BCC_A2 (x(Li) 0.98729)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Invariant reactions (literature)

Invariant reactions reported in the literature for the Ca–Li system (6)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
643.15	βCa = αCa + liquid	βCa: Li 0.09; αCa: Li 0.08; liquid: Li 0.43	experimental	[1] Gröbner 2002 cites Bale 1987 doi	Table 1, p. 2, row 1 report
642.65	βCa = αCa + liquid	βCa: Li 0.086; αCa: Li 0.066; liquid: Li 0.435	model	[1] Gröbner 2002	Table 1, p. 2, row 2 report
506.55	Liquid = αCa + CaLi2	αCa: Li 0.096; CaLi2: Li 0.6667; Liquid: Li 0.571	model	[1] Gröbner 2002	Table 1, p. 2, row 4 report
503.15	Liquid = αCa + CaLi2	αCa: Li 0.105; CaLi2: Li 0.6667; Liquid: Li 0.59	experimental	[1] Gröbner 2002 cites Bale 1987 doi	Table 1, p. 2, row 3 report
418.15	Liquid = CaLi2 + (Li)	CaLi2: Li 0.6667; (Li): Li 0.987; Liquid: Li 0.932	model	[1] Gröbner 2002	Table 1, p. 2, row 6 report
414.15	Liquid = CaLi2 + (Li)	CaLi2: Li 0.6667; (Li): Li 0.98; Liquid: Li 0.92	experimental	[1] Gröbner 2002 cites Bale 1987 doi	Table 1, p. 2, row 5 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–Li system (2)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location	Quote
CaLi2		-4.5 kJ/mol (basis unstated) ± 1.6	298.15	experimental			[1] Gröbner 2002	Table 2, p. 3, row 1 report
CaLi2		-3.89 kJ/mol (basis unstated)	298.15	unspecified			[1] Gröbner 2002	Table 2, p. 3, row 2 report

Sources

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

J. Gröbner, R. Schmid-Fetzer, A. Pisch, C. Colinet, V.V. Pavlyuk, G.S. Dmytriv et al., Phase equilibria, calorimetric study and thermodynamic modeling of Mg–Li–Ca alloys, Thermochimica Acta 389, 85-94 (2002). doi:10.1016/s0040-6031(01)00842-5

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}
}