Na3Sb: enthalpy of formation

12 accepted literature formation-enthalpy value(s) (experimental 8, model 2, DFT 2); experimental median -55 kJ/mol-atom (n = 4); Materials Project -45.951 kJ/mol-atom (mp-aaaaalua); OQMD -50.428 kJ/mol-atom (oqmd-5156).

Systems: Na–Sb

Literature values

Enthalpy of formation of Na3Sb reported in the literature (12)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-234 kJ/mol (basis unstated)	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1967	Table 2, p. 4, row 2 report
-227 kJ/mol (basis unstated)	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1987	Table 2, p. 4, row 3 report
-213 kJ/mol (basis unstated)	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Morozova 1959	Table 2, p. 4, row 4 report
-197 kJ/mol (basis unstated)	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Kubaschewski 1938	Table 2, p. 4, row 5 report
-58.5 kJ/mol-atom	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1967	Table 2, p. 4, row 2 report
-56.75 kJ/mol-atom	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1987	Table 2, p. 4, row 3 report
-53.25 kJ/mol-atom	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Morozova 1959	Table 2, p. 4, row 4 report
-49.25 kJ/mol-atom	Na3Sb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Kubaschewski 1938	Table 2, p. 4, row 5 report
-226 kJ/mol (basis unstated)	Na3Sb(s)		model		Na–Sb	[1] Liu 2013	Table 2, p. 4, row 1 report
-56.5 kJ/mol-atom	Na3Sb(s)		model		Na–Sb	[1] Liu 2013	Table 2, p. 4, row 1 report
-1.786 eV	Na3Sb	0	DFT	DFT	Na–Sb	[2] Dreval 2017	Table 3, p. 7, row 20 report
-1.784 eV	Na3Sb	0	DFT	DFT	Na–Sb	[2] Dreval 2017	Table 3, p. 7, row 19 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 Na3Sb
Value	Unit	Reading	Method (class, basis)	Effective
-234	kJ/mol (basis unstated)	0.5	14 (unknown, calibrated)	14
-227	kJ/mol (basis unstated)	0.5	14 (unknown, calibrated)	14
-213	kJ/mol (basis unstated)	0.5	14 (unknown, calibrated)	14
-197	kJ/mol (basis unstated)	0.5	14 (unknown, calibrated)	14
-58.5	kJ/mol-atom	0.125	3.5 (unknown, calibrated)	3.5
-56.75	kJ/mol-atom	0.125	3.5 (unknown, calibrated)	3.5
-53.25	kJ/mol-atom	0.125	3.5 (unknown, calibrated)	3.5
-49.25	kJ/mol-atom	0.125	3.5 (unknown, calibrated)	3.5
-226	kJ/mol (basis unstated)	0.5	15.6 (model_calculated, calibrated)	15.6
-56.5	kJ/mol-atom	0.125	3.9 (model_calculated, calibrated)	3.9
-1.786	eV	5.000e-4	0.4132 (dft, calibrated)	0.4132
-1.784	eV	5.000e-4	0.4132 (dft, calibrated)	0.4132

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 Na3Sb
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaalua	-45.951	-0.476247	P6_3/mmc	0	0	no
OQMD	oqmd-5156	-50.428	-0.522652	P63/mmc	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

Yajun Liu, Jun Xu, Zhitao Kang, Jiang Wang, Thermodynamic descriptions and phase diagrams for Sb–Na and Sb–K binary systems, Thermochimica Acta 569, 119-126 (2013). doi:10.1016/j.tca.2013.07.009
Liya Dreval, Matthias Zschornak, Wolfram Münchgesang, Olga Fabrichnaya, David Rafaja, Miléna L. Martine et al., Thermodynamic assessment and first principle calculations of the Na Sb Sn system, Journal of Alloys and Compounds 695, 1725-1742 (2017). doi:10.1016/j.jallcom.2016.11.003

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}
}