PbTe: enthalpy of formation

10 accepted literature formation-enthalpy value(s) (experimental 7, model 3); experimental median -35.15 kJ/mol-atom (n = 3); Materials Project -39.148 kJ/mol-atom (mp-aaaabdej); OQMD -39.511 kJ/mol-atom (oqmd-1856648).

Systems: Pb–Te

Literature values

Enthalpy of formation of PbTe reported in the literature (10)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location	Quote
-47.2 kJ/mol (basis unstated)	PbTe	737	experimental		Pb–Te	[1] Gierlotka 2009 cites Castanet 1972	Table 4, p. 5, row 5 report
-36.05 kJ/mol-atom	PbTe	298.15	experimental	Tin solution calorimetry	Pb–Te	[2] Liu 2009 cites Castanet 1972	Table IV, p. 9, row 3 report
-35.15 kJ/mol-atom	PbTe	298.15	experimental	EMF	Pb–Te	[2] Liu 2009 cites McAteer 1936 doi	Table IV, p. 9, row 1 report
-35.146 kJ/mol (basis unstated)	PbTe	298.15	experimental		Pb–Te	[1] Gierlotka 2009 cites Hirayama 1964 doi	Table 4, p. 5, row 2 report
-34.3 kJ/mol-atom	PbTe	298.15	experimental	Bismuth solution calorimetry	Pb–Te	[2] Liu 2009 cites Robinson 1966	Table IV, p. 9, row 2 report
-34.267 kJ/mol (basis unstated)	PbTe	273	experimental		Pb–Te	[1] Gierlotka 2009 cites Robinson 1966	Table 4, p. 5, row 4 report
-23.809 kJ/mol (basis unstated)	PbTe	295	experimental		Pb–Te	[1] Gierlotka 2009 cites Fabre 1887	Table 4, p. 5, row 3 report
-34.4 kJ/mol-atom	PbTe	298.15	model	CALPHAD	Pb–Te	[2] Liu 2009	Table IV, p. 9, row 4 report
-32.532 kJ/mol (basis unstated)	PbTe	298.15	model		Pb–Te	[1] Gierlotka 2009	Table 4, p. 5, row 1 report
-32.532 kJ/mol (basis unstated)	PbTe	298.15	model		Pb–Te	[1] Gierlotka 2009	p. 5 report	Calculated enthalpy of formation of PbTe intermetallic compound at 298 K is equal -32532 J/mol which shows very good agreement with the values reported in the literature.

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 PbTe
Value	Unit	Reading	Method (class, basis)	Effective
-47.2	kJ/mol (basis unstated)	5.000e-4	7 (unknown, calibrated)	7
-36.05	kJ/mol-atom	0.025	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-35.15	kJ/mol-atom	0.025	4.6 (emf, cleaned_below_threshold)	4.6
-35.146	kJ/mol (basis unstated)	5.000e-4	7 (unknown, calibrated)	7
-34.3	kJ/mol-atom	0.025	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-34.267	kJ/mol (basis unstated)	5.000e-4	7 (unknown, calibrated)	7
-23.809	kJ/mol (basis unstated)	5.000e-4	7 (unknown, calibrated)	7
-34.4	kJ/mol-atom	0.025	3.9 (model_calculated, calibrated)	3.9
-32.532	kJ/mol (basis unstated)	5.000e-4	7.8 (model_calculated, calibrated)	7.8
-32.532	kJ/mol (basis unstated)	5.000e-4	7.8 (model_calculated, calibrated)	7.8

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 PbTe
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaabdej	-39.148	-0.405743	Fm-3m	0	0	no
OQMD	oqmd-1856648	-39.511	-0.409506	I4/mmm	0	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

Wojciech Gierlotka, Joanna Łapsa, Dominika Jendrzejczyk-Handzlik, Thermodynamic description of the Pb–Te system using ionic liquid model, Journal of Alloys and Compounds 479, 152-156 (2009). doi:10.1016/j.jallcom.2008.12.083
Yajun Liu, Lijun Zhang, Di Yu, Thermodynamic Descriptions for the Cd-Te, Pb-Te, Cd-Pb and Cd-Pb-Te Systems, Journal of Elec Materi 38, 2033-2045 (2009). doi:10.1007/s11664-009-0875-3

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}
}