B–Ca system

9 accepted literature values from 1 paper(s) (model 9); 0 calculated phase diagram(s).

Data: JSON · CSV · interactive explorer · phases (7) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
model	9

Accepted values by property group
Property group	Values
invariant reaction	3
formation	6

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Invariant reactions (literature)

Invariant reactions reported in the literature for the B–Ca system (3)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1388	CaB6 + β(B) = α(B)	CaB6: Ca 0.143; β(B): Ca 0; α(B): Ca 0	model	[1] Shang 2007	Table 4, p. 5, row 5 report
1115	liq1 = CaB6 + bcc(Ca)	liq1: Ca 1; CaB6: Ca 0.143; bcc(Ca): Ca 1	model	[1] Shang 2007	Table 4, p. 5, row 6 report
716	CaB6 + bcc(Ca) = fcc(Ca)	CaB6: Ca 0.143; bcc(Ca): Ca 1; fcc(Ca): Ca 1	model	[1] Shang 2007	Table 4, p. 5, row 7 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, B–Ca system (3)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
CaB6	CaB6	-41.2015 kJ/mol-atom	298.15	model	-39.347 (mp-aaaaabhh)	-39.822 (oqmd-5116)	[1] Shang 2007	Table 3, p. 3, row 1 report
CaB6	CaB6	-41.1829 kJ/mol-atom	298.15	model	-39.347 (mp-aaaaabhh)	-39.822 (oqmd-5116)	[1] Shang 2007	Table 3, p. 3, row 3 report
CaB6	CaB6	-40.193 kJ/mol-atom	298.15	model	-39.347 (mp-aaaaabhh)	-39.822 (oqmd-5116)	[1] Shang 2007	Table 3, p. 3, row 4 report

Other properties

Formation (3)

Formation, B–Ca system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Entropy of formation printed: ΔfS298	2.67361 J/mol-atom/K	298.15	CaB6 alloy: Ca 0.142857	model	[1] Shang 2007	Table 3, p. 3, row 4 report
Entropy of formation printed: ΔfS298	0.141774 J/mol-atom/K	298.15	CaB6 alloy: Ca 0.142857	model	[1] Shang 2007	Table 3, p. 3, row 3 report
Entropy of formation printed: ΔfS298	0.191183 J/mol-atom/K	298.15	CaB6 alloy: Ca 0.142857	model	[1] Shang 2007	Table 3, p. 3, row 1 report

Sources

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

Shunli Shang, Tao Wang, Zi-Kui Liu, Thermodynamic modelling of the B–Ca, B–Sr and B–Ba systems, Calphad 31, 286-291 (2007). doi:10.1016/j.calphad.2006.11.005

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-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); 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); 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. 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_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}
}