AuCe2: enthalpy of formation

7 accepted literature formation-enthalpy value(s) (experimental 2, model 3, DFT 2); experimental median -55 kJ/mol-atom (n = 2); Materials Project -33.544 kJ/mol-atom (mp-aaacksso); OQMD -50.205 kJ/mol-atom (oqmd-1520580).

Systems: Au–Ce

Literature values

Enthalpy of formation of AuCe2 reported in the literature (7)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-55 kJ/mol-atom ± 1	AuCe2	300	experimental	calorimetry	Au–Ce	[1] Dong 2013 cites Ferro 2001 doi	Table 4, p. 4, row 2 report
-55 kJ/mol-atom ± 1	Ce2Au	298.15	experimental	Calorimetry	Au–Ce	[2] Moustaine 2016 cites Ferro 2001 doi	Table 2, p. 3, row 1 report
-61 kJ/mol-atom	Ce2Au	298.15	model	Optimization	Au–Ce	[2] Moustaine 2016	Table 2, p. 3, row 4 report
-59.39 kJ/mol-atom	Ce2Au	298.15	model	Optimization	Au–Ce	[2] Moustaine 2016 cites Dong 2013 doi	Table 2, p. 3, row 3 report
-59.39 kJ/mol-atom	AuCe2	289	model		Au–Ce	[1] Dong 2013	Table 4, p. 4, row 3 report
-50.99 kJ/mol-atom	AuCe2	0	DFT		Au–Ce	[1] Dong 2013	Table 4, p. 4, row 1 report
-50.99 kJ/mol-atom	Ce2Au	298.15	DFT	ab initio	Au–Ce	[2] Moustaine 2016 cites Blo	Table 2, p. 3, row 2 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 AuCe2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-55	kJ/mol-atom	1	0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-55	kJ/mol-atom	1	0.5	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-61	kJ/mol-atom		0.5	3.9 (model_calculated, calibrated)	3.9
-59.39	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-59.39	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-50.99	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-50.99	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395

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 AuCe2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacksso	-33.544	-0.34766	Pnma	7.7793	0.0806	no
OQMD	oqmd-1520580	-50.205	-0.520344	Pnma	2.000e-4	0	yes

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

H.Q. Dong, X.M. Tao, T. Laurila, V. Vuorinen, M. Paulasto-Kröckel, Thermodynamic modeling of Au–Ce–Sn ternary system, Calphad 42, 38-50 (2013). doi:10.1016/j.calphad.2013.07.013
D. Moustaine, K. Mahdouk, Thermodynamic reassessment of the cerium gold binary system, Journal of Alloys and Compounds 683, 599-609 (2016). doi:10.1016/j.jallcom.2016.05.116

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}
}