SiP: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (model 6, unspecified 3); Materials Project -13.047 kJ/mol-atom (mp-aaaaaedq); OQMD -26.653 kJ/mol-atom (oqmd-1784005).

Systems: P–Si

Literature values

Enthalpy of formation of SiP reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-246.525 kJ/mol (basis unstated)	SiP(s)	1443	model		P–Si	[1] Favre 2024 cites ref. 11	Table 3, p. 35, row 1 report
-147.253 kJ/mol (basis unstated)	SiP(s)	1443	model		P–Si	[1] Favre 2024 cites ref. 11	Table 3, p. 35, row 2 report
-66.425 kJ/mol (basis unstated)	SiP(s)	1418	model		P–Si	[1] Favre 2024	Table 3, p. 35, row 3 report
-31.65 kJ/mol-atom	SiP	298.15	model	Calphad	P–Si	[2] Liang 2014	Table 5, p. 8, row 7 report
-31.65 kJ/mol-atom	SiP	298.15	model	Calphad	P–Si	[2] Liang 2014 cites ref. 2012Jun	Table 5, p. 8, row 6 report
-31.61 kJ/mol-atom	SiP	298.15	model	Calculated	P–Si	[2] Liang 2014 cites ref. 2011Aru	Table 5, p. 8, row 5 report
-39.52 kJ/mol-atom	SiP	298.15	unspecified	Derived	P–Si	[2] Liang 2014 cites ref. 1938Bil	Table 5, p. 8, row 3 report
-37.6 kJ/mol-atom	SiP	298.15	unspecified	Derived	P–Si	[2] Liang 2014 cites ref. 1976Kor	Table 5, p. 8, row 4 report
-30.95 kJ/mol-atom	SiP	298.15	unspecified	Reviewed	P–Si	[2] Liang 2014 cites ref. 1977Bar	Table 5, p. 8, row 2 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 SiP
Value	Unit	Reading	Method (class, basis)	Effective
-246.525	kJ/mol (basis unstated)	5.000e-4	7.8 (model_calculated, calibrated)	7.8
-147.253	kJ/mol (basis unstated)	5.000e-4	7.8 (model_calculated, calibrated)	7.8
-66.425	kJ/mol (basis unstated)	5.000e-4	7.8 (model_calculated, calibrated)	7.8
-31.65	kJ/mol-atom	0.005	3.9 (model_calculated, calibrated)	3.9
-31.65	kJ/mol-atom	0.005	3.9 (model_calculated, calibrated)	3.9
-31.61	kJ/mol-atom	0.005	3.9 (model_calculated, calibrated)	3.9
-39.52	kJ/mol-atom	0.005	3.5 (equilibration_other, calibrated)	3.5
-37.6	kJ/mol-atom	0.05	3.5 (equilibration_other, calibrated)	3.5
-30.95	kJ/mol-atom	0.005	3.5 (evaluated_compilation, calibrated)	3.5

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 SiP
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaedq	-13.047	-0.135227	Cmc2_1	0	0	no
OQMD	oqmd-1784005	-26.653	-0.276239	C2/m	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

Simon Favre, Ioana Nuta, Guy Chichignoud, Evelyne Fischer, Christian Chatillon, Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation, Calphad 87, 102758 (2024). doi:10.1016/j.calphad.2024.102758
Song-Mao Liang, Rainer Schmid-Fetzer, Modeling of Thermodynamic Properties and Phase Equilibria of the Si-P System, J. Phase Equilib. Diffus. 35, 24-35 (2014). doi:10.1007/s11669-013-0269-3

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}
}