UO3: enthalpy of formation

13 accepted literature formation-enthalpy value(s) (experimental 9, model 4); experimental median -306.478 kJ/mol-atom (n = 9); Materials Project -348.521 kJ/mol-atom (mp-aaaaaaol); OQMD -302.1 kJ/mol-atom (oqmd-32532).

Systems: O–U

Literature values

Enthalpy of formation of UO3 reported in the literature (13)
Value	Phase as printed	T (K)	Class	System	Source	Location
-317.879 kJ/mol-atom	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Mixter 1912 doi	Table 10, p. 8, row 23 report
-309.407 kJ/mol-atom ± 0.4707	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Vidavskii 1965	Table 10, p. 8, row 28 report
-307.942 kJ/mol-atom	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Burdese 1958	Table 10, p. 8, row 30 report
-307.001 kJ/mol-atom ± 1.046	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Cordfunke 1965 doi	Table 10, p. 8, row 27 report
-306.478 kJ/mol-atom ± 2.092	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Rand 1963	Table 10, p. 8, row 26 report
-306.129 kJ/mol-atom	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Biltz 1928	Table 10, p. 8, row 24 report
-306.025 kJ/mol-atom ± 0.65	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Johnson 1978 doi	Table 10, p. 8, row 32 report
-305.95 kJ/mol-atom ± 0.5	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Cordfunke 1988	Table 10, p. 8, row 33 report
-305.746 kJ/mol-atom ± 1.4644	UO3	298.15	experimental	O–U	[1] Chevalier 2002 cites Fitzgibbon 1967 doi	Table 10, p. 8, row 25 report
-304375 per mol-atom ± 750	UO3(s)	298.15	model	O–U	[2] Guéneau 2002 cites Grenthe 1992	Table 4, p. 9, row 8 report
-305.95 kJ/mol-atom	UO3 (s)	298.15	model	O–U	[2] Guéneau 2002	Table 4, p. 9, row 7 report
-305.95 kJ/mol-atom	UO3	298.15	model	O–U	[1] Chevalier 2002	Table 10, p. 8, row 34 report
-304.375 kJ/mol-atom ± 0.75	UO3 (s)	298.15	model	O–U	[2] Guéneau 2002 cites Grenthe 1992	Table 4, p. 9, row 8 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 UO3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-317.879	kJ/mol-atom		1.250e-5	3.5 (unknown, calibrated)	3.5
-309.407	kJ/mol-atom	0.4707	1.250e-5	3.5 (unknown, calibrated)	3.5
-307.942	kJ/mol-atom		1.250e-5	3.5 (unknown, calibrated)	3.5
-307.001	kJ/mol-atom	1.046	1.250e-4	3.5 (unknown, calibrated)	3.5
-306.478	kJ/mol-atom	2.092	1.250e-4	3.5 (unknown, calibrated)	3.5
-306.129	kJ/mol-atom		1.250e-5	3.5 (unknown, calibrated)	3.5
-306.025	kJ/mol-atom	0.65	0.0125	3.5 (unknown, calibrated)	3.5
-305.95	kJ/mol-atom	0.5	0.0125	3.5 (unknown, calibrated)	3.5
-305.746	kJ/mol-atom	1.464	1.250e-5	3.5 (unknown, calibrated)	3.5
-304375	per mol-atom	750	0.5	unit 'per mol-atom' not convertible to kJ/mol-atom	750
-305.95	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-305.95	kJ/mol-atom		0.0125	3.9 (model_calculated, calibrated)	3.9
-304.375	kJ/mol-atom	0.75	5.000e-4	3.9 (model_calculated, calibrated)	3.9

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 UO3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaaol	-348.521	-3.61218	Pm-3m	0	0	no
OQMD	oqmd-32532	-302.1	-3.13105	I41/amd	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

P.-Y. Chevalier, E. Fischer, B. Cheynet, Progress in the thermodynamic modelling of the O–U binary system, Journal of Nuclear Materials 303, 1-28 (2002). doi:10.1016/s0022-3115(02)00813-9
C. Guéneau, M. Baichi, D. Labroche, C. Chatillon, B. Sundman, Thermodynamic assessment of the uranium–oxygen system, Journal of Nuclear Materials 304, 161-175 (2002). doi:10.1016/s0022-3115(02)00878-4

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}
}