GeSe2: enthalpy of formation

11 accepted literature formation-enthalpy value(s) (experimental 5, model 5, unspecified 1); experimental median -30.3 kJ/mol-atom (n = 5); Materials Project -55.896 kJ/mol-atom (mp-aaabetth); OQMD -25.539 kJ/mol-atom (oqmd-1737214).

Systems: Ge–Se

Literature values

Enthalpy of formation of GeSe2 reported in the literature (11)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-38 kJ/mol-atom ± 5.7	αGeSe2	298.15	experimental	Torsion effusion measurements	Ge–Se	[1] Chen 2022 cites ref. 52	Table II, p. 3, row 21 report
-34.3 kJ/mol-atom ± 0.6	αGeSe2	298.15	experimental	Fluorine combination calorimetry	Ge–Se	[1] Chen 2022 cites ref. 53	Table II, p. 3, row 19 report
-30.3 kJ/mol-atom ± 2.8	αGeSe2	298.15	experimental	Knudsen's measurements	Ge–Se	[1] Chen 2022 cites ref. 49	Table II, p. 3, row 22 report
-28.13 kJ/mol-atom ± 0.6	αGeSe2	298.15	experimental	Drop calorimetry	Ge–Se	[1] Chen 2022 cites ref. 54	Table II, p. 3, row 18 report
-24.7 kJ/mol-atom ± 9.1	αGeSe2	298.15	experimental	DTA	Ge–Se	[1] Chen 2022 cites ref. 55	Table II, p. 3, row 17 report
-34.4 kJ/mol-atom	αGeSe2	298.15	model	Statistical mechanical	Ge–Se	[1] Chen 2022 cites ref. 48	Table II, p. 3, row 20 report
-24.9 kJ/mol-atom	αGeSe2	0	model	First–principles	Ge–Se	[1] Chen 2022 cites Saal 2013	Table II, p. 3, row 24 report
-23.28 kJ/mol-atom	αGeSe2	0	model	First–principles	Ge–Se	[1] Chen 2022 cites ref. 36	Table II, p. 3, row 25 report
-22.957 kJ/mol-atom	αGeSe2	298.15	model	CALPHAD	Ge–Se	[1] Chen 2022	Table II, p. 3, row 27 report
-15.07 kJ/mol-atom	αGeSe2	298.15	model	Theoretical	Ge–Se	[1] Chen 2022 cites ref. 50	Table II, p. 3, row 23 report
-25.8 kJ/mol-atom	αGeSe2	0	unspecified	First–principles	Ge–Se	[1] Chen 2022	Table II, p. 3, row 26 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 GeSe2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-38	kJ/mol-atom	5.7	0.5	4.2 (kems_vapour, calibrated)	5.7
-34.3	kJ/mol-atom	0.6	0.05	1 (combustion_calorimetry, cleaned_below_threshold)	1
-30.3	kJ/mol-atom	2.8	0.05	4.2 (kems_vapour, calibrated)	4.2
-28.13	kJ/mol-atom	0.6	0.005	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-24.7	kJ/mol-atom	9.1	0.05	2 (dsc_dta, prior)	9.1
-34.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-24.9	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-23.28	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-22.957	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-15.07	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-25.8	kJ/mol-atom		0.05	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1

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 GeSe2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabetth	-55.896	-0.579322	P2_1/c	0	0	no
OQMD	oqmd-1737214	-25.539	-0.264696	Fdd2	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

Shanxiong Chen, Jiong Wang, Shangzhao Yu, Biao Hu, Qing Wu, Yong Du, Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems, J. Electron. Mater. 51, 2114-2130 (2022). doi:10.1007/s11664-022-09474-1

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}
}