GeS2: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (experimental 4, model 4, unspecified 1); experimental median -46.3 kJ/mol-atom (n = 4); Materials Project -64.065 kJ/mol-atom (mp-aaabgpmi); OQMD -50.116 kJ/mol-atom (oqmd-2017).

Systems: Ge–S

Literature values

Enthalpy of formation of GeS2 reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-52.3 kJ/mol-atom ± 4.3	GeS2	298.15	experimental	Fluorine bomb calorimetry	Ge–S	[1] Chen 2022 cites ref. 60	Table II, p. 3, row 42 report
-50 kJ/mol-atom ± 6.7	GeS2	298.15	experimental	Third law	Ge–S	[1] Chen 2022 cites ref. 64	Table II, p. 3, row 43 report
-42.6 kJ/mol-atom ± 0.4	GeS2	298.15	experimental	Calorimetry	Ge–S	[1] Chen 2022 cites ref. 66	Table II, p. 3, row 39 report
-41.6 kJ/mol-atom ± 0.9	GeS2	298.15	experimental	Fluorine bomb calorimetry	Ge–S	[1] Chen 2022 cites ref. 65	Table II, p. 3, row 40 report
-69.55 kJ/mol-atom	GeS2	0	model	First–principles	Ge–S	[1] Chen 2022 cites ref. 36	Table II, p. 3, row 45 report
-50.03 kJ/mol-atom	GeS2	0	model	First–principles	Ge–S	[1] Chen 2022 cites Saal 2013	Table II, p. 3, row 44 report
-48.733 kJ/mol-atom	GeS2	298.15	model	CALPHAD	Ge–S	[1] Chen 2022	Table II, p. 3, row 47 report
-45.91 kJ/mol-atom	GeS2	298.15	model	Statistical mechanical	Ge–S	[1] Chen 2022 cites ref. 63	Table II, p. 3, row 41 report
-31.88 kJ/mol-atom	GeS2	0	unspecified	First–principles	Ge–S	[1] Chen 2022	Table II, p. 3, row 46 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 GeS2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-52.3	kJ/mol-atom	4.3	0.05	1 (combustion_calorimetry, cleaned_below_threshold)	4.3
-50	kJ/mol-atom	6.7	0.5	2 (kems_vapour_third_law, prior)	6.7
-42.6	kJ/mol-atom	0.4	0.05	3.2 (solution_reaction_calorimetry, calibrated)	3.2
-41.6	kJ/mol-atom	0.9	0.05	1 (combustion_calorimetry, cleaned_below_threshold)	1
-69.55	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-50.03	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-48.733	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-45.91	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-31.88	kJ/mol-atom		0.005	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 GeS2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabgpmi	-64.065	-0.663994	P2_1/c	0	0	no
OQMD	oqmd-2017	-50.116	-0.519418	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

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}
}