# CeB6: enthalpy of formation > Enthalpy of formation of CeB6: 11 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/CeB6.html · Markdown: https://data.orchid-project.org/compounds/CeB6.md 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](https://data.orchid-project.org/systems/B-CE.html) ## Literature values Table: Enthalpy of formation of CeB6 reported in the literature (11) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -48.4 kJ/mol-atom ± 9.6 | CeB6 | 298.15 | experimental | Experiment | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 28_ | Table 2, p. 25, row 9; `ORC-F32LQZQFFN` | | | -48.4 kJ/mol-atom ± 9.6 | B6Ce | 298.15 | experimental | Experiments | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [2] Premović 2017; _cites Samsonov 1956_ | Table 6, p. 8, row 1; `ORC-F6ZPQE7FEV` | | | -30.6 kJ/mol-atom ± 27 | CeB6 | 298.15 | experimental | Experiment | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 29_ | Table 2, p. 25, row 10; `ORC-GMCIHR72HZ` | | | -50.541 kJ/mol-atom | CeB6 | | model | Calculation | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 21_ | Table 2, p. 25, row 7; `ORC-IUGO57O337` | | | -48.531 kJ/mol-atom | CeB6 | | model | Optimization | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020 | Table 2, p. 25, row 13; `ORC-LKEGXLTLTZ` | | | -46.457 kJ/mol-atom | CeB6 | | model | Calculation | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 22_ | Table 2, p. 25, row 8; `ORC-222WNLFB7X` | | | -46.457 kJ/mol-atom | B6Ce | | model | Optimized | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [2] Premović 2017 | Table 6, p. 8, row 3; `ORC-VWSFL45LHF` | | | -53.76 kJ/mol-atom | B6Ce | | DFT | First-principles | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [2] Premović 2017 | Table 6, p. 8, row 7; `ORC-JGIDKJM3EQ` | | | -51.8 kJ/mol-atom | B6Ce | | DFT | First-principles | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [2] Premović 2017; _cites Persson 2016_ | Table 6, p. 8, row 5; `ORC-XJS2HXN6B6` | | | -49.712 kJ/mol-atom | CeB6 | | DFT | First-principle calculation | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 31_ | Table 2, p. 25, row 11; `ORC-UI2EPQXZ4K` | | | -47.019 kJ/mol-atom | CeB6 | | DFT | First-principle calculation | [B–Ce](https://data.orchid-project.org/systems/B-CE.html) | [1] Li 2020; _cites ref. 32_ | Table 2, p. 25, row 12; `ORC-KRUBROJEN2` | | ### Uncertainty budget Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/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. Table: Uncertainty budget of the literature values of CeB6 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | 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. Table: 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](https://doi.org/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](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); ## Sources 1. 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](https://doi.org/10.1016/j.calphad.2020.101740) 2. 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](https://doi.org/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). https://doi.org/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). https://doi.org/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). https://doi.org/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. ```bibtex @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} } ``` --- Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).