NaSb: enthalpy of formation

10 accepted literature formation-enthalpy value(s) (experimental 6, model 2, DFT 2); experimental median -35 kJ/mol-atom (n = 3); Materials Project -40.415 kJ/mol-atom (mp-aaaaalto); OQMD -37.498 kJ/mol-atom (oqmd-5018).

Systems: Na–Sb

Literature values

Enthalpy of formation of NaSb reported in the literature (10)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-72 kJ/mol (basis unstated)	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1987	Table 2, p. 4, row 8 report
-70 kJ/mol (basis unstated)	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1967	Table 2, p. 4, row 7 report
-66 kJ/mol (basis unstated)	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Kubaschewski 1938	Table 2, p. 4, row 9 report
-36 kJ/mol-atom	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1987	Table 2, p. 4, row 8 report
-35 kJ/mol-atom	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Voronin 1967	Table 2, p. 4, row 7 report
-33 kJ/mol-atom	NaSb(s)	298.15	experimental		Na–Sb	[1] Liu 2013 cites Kubaschewski 1938	Table 2, p. 4, row 9 report
-75 kJ/mol (basis unstated)	NaSb(s)		model		Na–Sb	[1] Liu 2013	Table 2, p. 4, row 6 report
-37.5 kJ/mol-atom	NaSb(s)		model		Na–Sb	[1] Liu 2013	Table 2, p. 4, row 6 report
-0.679 eV	NaSb	0	DFT	DFT	Na–Sb	[2] Dreval 2017	Table 3, p. 7, row 21 report
-0.663 eV	NaSb	0	DFT	DFT	Na–Sb	[2] Dreval 2017	Table 3, p. 7, row 22 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 NaSb
Value	Unit	Reading	Method (class, basis)	Effective
-72	kJ/mol (basis unstated)	0.5	7 (unknown, calibrated)	7
-70	kJ/mol (basis unstated)	0.5	7 (unknown, calibrated)	7
-66	kJ/mol (basis unstated)	0.5	7 (unknown, calibrated)	7
-36	kJ/mol-atom	0.25	3.5 (unknown, calibrated)	3.5
-35	kJ/mol-atom	0.25	3.5 (unknown, calibrated)	3.5
-33	kJ/mol-atom	0.25	3.5 (unknown, calibrated)	3.5
-75	kJ/mol (basis unstated)	0.5	7.8 (model_calculated, calibrated)	7.8
-37.5	kJ/mol-atom	0.25	3.9 (model_calculated, calibrated)	3.9
-0.679	eV	5.000e-4	0.2066 (dft, calibrated)	0.2066
-0.663	eV	5.000e-4	0.2066 (dft, calibrated)	0.2066

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 NaSb
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaalto	-40.415	-0.418877	P2_1/c	0	0	no
OQMD	oqmd-5018	-37.498	-0.388645	P21/c	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}
}