CeB6: enthalpy of formation

11 accepted literature formation-enthalpy value(s) (experimental 3, model 4, DFT 4); experimental median -48.4 kJ/mol-atom (n = 3); Materials Project -49.747 kJ/mol-atom (mp-aaaabfox); OQMD -47.134 kJ/mol-atom (oqmd-655892).

Systems: B–Ce

Literature values

Enthalpy of formation of CeB6 reported in the literature (11)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-48.4 kJ/mol-atom ± 9.6	CeB6	298.15	experimental	Experiment	B–Ce	[1] Li 2020 cites ref. 28	Table 2, p. 25, row 9 report
-48.4 kJ/mol-atom ± 9.6	B6Ce	298.15	experimental	Experiments	B–Ce	[2] Premović 2017 cites Samsonov 1956	Table 6, p. 8, row 1 report
-30.6 kJ/mol-atom ± 27	CeB6	298.15	experimental	Experiment	B–Ce	[1] Li 2020 cites ref. 29	Table 2, p. 25, row 10 report
-50.541 kJ/mol-atom	CeB6		model	Calculation	B–Ce	[1] Li 2020 cites ref. 21	Table 2, p. 25, row 7 report
-48.531 kJ/mol-atom	CeB6		model	Optimization	B–Ce	[1] Li 2020	Table 2, p. 25, row 13 report
-46.457 kJ/mol-atom	CeB6		model	Calculation	B–Ce	[1] Li 2020 cites ref. 22	Table 2, p. 25, row 8 report
-46.457 kJ/mol-atom	B6Ce		model	Optimized	B–Ce	[2] Premović 2017	Table 6, p. 8, row 3 report
-53.76 kJ/mol-atom	B6Ce		DFT	First-principles	B–Ce	[2] Premović 2017	Table 6, p. 8, row 7 report
-51.8 kJ/mol-atom	B6Ce		DFT	First-principles	B–Ce	[2] Premović 2017 cites Persson 2016	Table 6, p. 8, row 5 report
-49.712 kJ/mol-atom	CeB6		DFT	First-principle calculation	B–Ce	[1] Li 2020 cites ref. 31	Table 2, p. 25, row 11 report
-47.019 kJ/mol-atom	CeB6		DFT	First-principle calculation	B–Ce	[1] Li 2020 cites ref. 32	Table 2, p. 25, row 12 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Uncertainty budget of the literature values of CeB6
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-48.4	kJ/mol-atom	9.6	0.05	4.1 (experimental_unspecified, cleaned_below_threshold)	9.6
-48.4	kJ/mol-atom	9.6	5.000e-5	4.1 (experimental_unspecified, cleaned_below_threshold)	9.6
-30.6	kJ/mol-atom	27	0.05	4.1 (experimental_unspecified, cleaned_below_threshold)	27
-50.541	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-48.531	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-46.457	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-46.457	kJ/mol-atom		5.000e-5	3.9 (model_calculated, calibrated)	3.9
-53.76	kJ/mol-atom		5.000e-5	9.966 (dft, calibrated)	9.966
-51.8	kJ/mol-atom		5.000e-5	9.966 (dft, calibrated)	9.966
-49.712	kJ/mol-atom		5.000e-4	9.966 (dft, calibrated)	9.966
-47.019	kJ/mol-atom		5.000e-4	9.966 (dft, calibrated)	9.966

DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

DFT formation energy of CeB6
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaabfox	-49.747	-0.515595	Pm-3m	0	0	no
OQMD	oqmd-655892	-47.134	-0.488515	Pm-3m	0	0	no

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);

Sources

S. Li, M.H. Rong, L. Xu, Q. Wei, J. Wang, G.H. Rao et al., Thermodynamic assessment of the RE-B (RE = Ce, Dy, Lu) binary systems, Calphad 68, 101740 (2020). doi:10.1016/j.calphad.2020.101740
Milena Premović, Yong Du, Fan Zhang, Bo Sundman, Duško Minić, Biao Hu, Phase equilibria in the ternary B-Ce-Cu system with a thermodynamic reassessment of the binary B-Ce system, Thermochimica Acta 657, 185-196 (2017). doi:10.1016/j.tca.2017.10.006

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-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735943
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); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; 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_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  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}
}