Zn3P2: enthalpy of formation

13 accepted literature formation-enthalpy value(s) (experimental 6, model 5, unspecified 2); experimental median -39.65 kJ/mol-atom (n = 6); Materials Project -18.169 kJ/mol-atom (mp-aaaaadbr); OQMD -27.768 kJ/mol-atom (oqmd-14030).

Systems: P–Zn

Literature values

Enthalpy of formation of Zn3P2 reported in the literature (13)
Value	Phase as printed	T (K)	Class	System	Source	Location
-46.06 kJ/mol-atom ± 6300	Zn3P2	298.15	experimental	P–Zn	[1] Liu 2016 cites Karvelis 1959	Table 4, p. 6, row 4 report
-46.06 kJ/mol-atom ± 1.26	Zn3P2	298.15	experimental	P–Zn	[2] Tu 2009 cites Karvelis 1959	Table 3, p. 4, row 8 report
-44.66 kJ/mol-atom ± 0.3	Zn3P2	298.15	experimental	P–Zn	[2] Tu 2009 cites Karvelis 1959	Table 3, p. 4, row 9 report
-34.64 kJ/mol-atom ± 2.08	Zn3P2	298.15	experimental	P–Zn	[2] Tu 2009 cites Sirota 1975	Table 3, p. 4, row 6 report
-33.06 kJ/mol-atom ± 4.18	Zn3P2	298.15	experimental	P–Zn	[2] Tu 2009 cites Schoonmaker 1967 doi	Table 3, p. 4, row 7 report
-33.06 kJ/mol-atom ± 20900	Zn3P2	298.15	experimental	P–Zn	[1] Liu 2016 cites Schoonmaker 1967 doi	Table 4, p. 6, row 3 report
-181.78 kJ/mol (basis unstated)	Zn3P2	298.15	model	P–Zn	[3] Ghasemi 2019 cites Tu 2009 doi	Table 2, p. 3, row 2 report
-151.839 kJ/mol (basis unstated)	Zn3P2	298.15	model	P–Zn	[3] Ghasemi 2019 cites Liu 2016 doi	Table 2, p. 3, row 1 report
-36.356 kJ/mol-atom	Zn3P2	298.15	model	P–Zn	[2] Tu 2009	Table 3, p. 4, row 10 report
-36.356 kJ/mol-atom	Zn3P2	298.15	model	P–Zn	[1] Liu 2016 cites Tu 2009 doi	Table 4, p. 6, row 6 report
-30.3678 kJ/mol-atom	Zn3P2	298.15	model	P–Zn	[1] Liu 2016	Table 4, p. 6, row 1 report
-44.66 kJ/mol-atom ± 1500	Zn3P2	298.15	unspecified	P–Zn	[1] Liu 2016 cites Karvelis 1959	Table 4, p. 6, row 5 report
-34.64 kJ/mol-atom ± 10400	Zn3P2	298.15	unspecified	P–Zn	[1] Liu 2016 cites Sirota 2016	Table 4, p. 6, 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 Zn3P2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-46.06	kJ/mol-atom	6300	1.000e-4	3.5 (unknown, calibrated)	6300
-46.06	kJ/mol-atom	1.26	1.000e-4	3.5 (unknown, calibrated)	3.5
-44.66	kJ/mol-atom	0.3	1.000e-4	3.5 (unknown, calibrated)	3.5
-34.64	kJ/mol-atom	2.08	1.000e-4	3.5 (unknown, calibrated)	3.5
-33.06	kJ/mol-atom	4.18	1.000e-4	3.5 (unknown, calibrated)	4.18
-33.06	kJ/mol-atom	20900	1.000e-4	3.5 (unknown, calibrated)	20900
-181.78	kJ/mol (basis unstated)		5.000e-5	19.5 (model_calculated, calibrated)	19.5
-151.839	kJ/mol (basis unstated)		5.000e-5	19.5 (model_calculated, calibrated)	19.5
-36.356	kJ/mol-atom		1.000e-4	3.9 (model_calculated, calibrated)	3.9
-36.356	kJ/mol-atom		1.000e-4	3.9 (model_calculated, calibrated)	3.9
-30.3678	kJ/mol-atom		1.000e-4	3.9 (model_calculated, calibrated)	3.9
-44.66	kJ/mol-atom	1500	1.000e-4	3.5 (unknown, calibrated)	1500
-34.64	kJ/mol-atom	10400	1.000e-4	3.5 (unknown, calibrated)	10400

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 Zn3P2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaadbr	-18.169	-0.188314	P4_2/nmc	0	0	no
OQMD	oqmd-14030	-27.768	-0.287798	P42/nmc	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

Ya Liu, Bin Zhou, Wei Lv, Changjun Wu, Xuping Su, Jianhua Wang, Experimental investigation and thermodynamic assessment of the Zn–Si–P system, Surface and Coatings Technology 306, 370-377 (2016). doi:10.1016/j.surfcoat.2016.01.016
Hao Tu, Fucheng Yin, Xuping Su, Ya Liu, Xinming Wang, Experimental investigation and thermodynamic modeling of the Al–P–Zn ternary system, Calphad 33, 755-760 (2009). doi:10.1016/j.calphad.2009.10.003
Masoomeh Ghasemi, E. Stutz, S. Escobar Steinvall, M. Zamani, A. Fontcuberta i Morral, Thermodynamic re-assessment of the Zn–P binary system, Materialia 6, 100301 (2019). doi:10.1016/j.mtla.2019.100301

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}
}