Ce3Sn5: enthalpy of formation

5 accepted literature formation-enthalpy value(s) (experimental 1, model 2, DFT 2); experimental median -75.31 kJ/mol-atom (n = 1); Materials Project -57.146 kJ/mol-atom (mp-aaacpraa); OQMD -70.63 kJ/mol-atom (oqmd-1799732).

Systems: Ce–Sn

Literature values

Enthalpy of formation of Ce3Sn5 reported in the literature (5)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-75.31 kJ/mol-atom ± 4.2	Ce3Sn5	300	experimental	calorimetry	Ce–Sn	[1] Dong 2013 cites Borzone 1982 doi	Table 4, p. 4, row 34 report
-80 kJ/mol-atom	Ce3Sn5	300	model		Ce–Sn	[1] Dong 2013 cites Colinet 1984 doi	Table 4, p. 4, row 35 report
-65.38 kJ/mol-atom	Ce3Sn5	289	model		Ce–Sn	[1] Dong 2013	Table 4, p. 4, row 36 report
-79.746 kJ/mol-atom	Ce3Sn5	0	DFT	first-principles calculation	Ce–Sn	[2] Li 2013	Table 1, p. 3, row 10 report
-66.98 kJ/mol-atom	Ce3Sn5	0	DFT		Ce–Sn	[1] Dong 2013	Table 4, p. 4, row 33 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 Ce3Sn5
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-75.31	kJ/mol-atom	4.2	0.005	3.2 (solution_reaction_calorimetry, calibrated)	4.2
-80	kJ/mol-atom		0.5	3.9 (model_calculated, calibrated)	3.9
-65.38	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-79.746	kJ/mol-atom		5.000e-5	8.395 (dft, calibrated)	8.395
-66.98	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 Ce3Sn5
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacpraa	-57.146	-0.592277	Cmcm	0.1207	0.0013	no
OQMD	oqmd-1799732	-70.63	-0.732032	Cmcm	0.5663	0.0059	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
Juan Li, Xiaoma Tao, Sisi Dong, Feng Yang, Huashan Liu, Zhanpeng Jin et al., Thermodynamic assessment of Sn–Cu–Ce system, Calphad 43, 124-132 (2013). doi:10.1016/j.calphad.2013.04.003

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}
}