Fe3Y: enthalpy of formation

26 accepted literature formation-enthalpy value(s) (experimental 3, model 18, DFT 5); experimental median -8.97 kJ/mol-atom (n = 2); Materials Project -5.882 kJ/mol-atom (mp-aaacksts); OQMD -6.168 kJ/mol-atom (oqmd-30268).

Systems: Fe–Y

Literature values

Enthalpy of formation of Fe3Y reported in the literature (26)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-8.97 per mol-atom ± 0.54	Fe3Y	973	experimental	EMF	Fe–Y	[1] Kardellass 2014 cites Subramanian 1984 doi	Table 4, p. 4, row 11 report
-8.97 kJ/mol-atom ± 0.54	Fe3Y	973	experimental	EMF	Fe–Y	[2] Saenko 2017 cites Subramanian 1984 doi	Table 5, p. 12, row 27 report
-8.97 kJ/mol-atom ± 0.54	Fe3Y	973	experimental	Exp	Fe–Y	[3] Fan 2021 cites Subramanian 1984 doi	Table 3, p. 5, row 22 report
-13.31 per mol-atom	Fe3Y	298.15	model	Optimization	Fe–Y	[1] Kardellass 2014	Table 4, p. 4, row 16 report
-13.31 kJ/mol-atom	Fe3Y	298.15	model	Opt	Fe–Y	[3] Fan 2021 cites Conclusions	Table 3, p. 5, row 27 report
-13.31 kJ/mol-atom	Fe3Y	298.15	model	Optimization	Fe–Y	[2] Saenko 2017 cites Kardellass 2014 doi	Table 5, p. 12, row 26 report
-13.04 per mol-atom	Fe3Y	298.15	model	Optimization	Fe–Y	[1] Kardellass 2014	Table 4, p. 4, row 15 report
-13.04 kJ/mol-atom	Fe3Y	298.15	model	Optimization	Fe–Y	[2] Saenko 2017 cites Kardellass 2014 doi	Table 5, p. 12, row 25 report
-12.77 kJ/mol-atom	Fe3Y	973	model	Opt	Fe–Y	[3] Fan 2021 cites Conclusions	Table 3, p. 5, row 27 report
-12.77 kJ/mol-atom	Fe3Y	973	model	Optimization	Fe–Y	[2] Saenko 2017 cites Kardellass 2014 doi	Table 5, p. 12, row 30 report
-12.77 per mol-atom	Fe3Y	973	model	Optimization	Fe–Y	[1] Kardellass 2014	Table 4, p. 4, row 13 report
-12.49 kJ/mol-atom	Fe3Y	973	model	Optimization	Fe–Y	[2] Saenko 2017 cites Kardellass 2014 doi	Table 5, p. 12, row 29 report
-12.49 per mol-atom	Fe3Y	973	model	Optimization	Fe–Y	[1] Kardellass 2014	Table 4, p. 4, row 12 report
-8.94 kJ/mol-atom	Fe3Y	973	model	Optimization	Fe–Y	[2] Saenko 2017	Table 5, p. 12, row 28 report
-8.94 kJ/mol-atom	Fe3Y	973	model	Opt	Fe–Y	[3] Fan 2021 cites Saenko 2017 doi	Table 3, p. 5, row 24 report
-6.96 kJ/mol-atom	Fe3Y	298.15	model	Optimization	Fe–Y	[2] Saenko 2017	Table 5, p. 12, row 24 report
-6.96 kJ/mol-atom	Fe3Y	298.15	model	Opt	Fe–Y	[3] Fan 2021 cites Saenko 2017 doi	Table 3, p. 5, row 24 report
-6.774 kJ/mol-atom	Fe3Y	973	model	Opt	Fe–Y	[3] Fan 2021	Table 3, p. 5, row 20 report
-6.374 kJ/mol-atom	Fe3Y	298.15	model	Opt	Fe–Y	[3] Fan 2021	Table 3, p. 5, row 20 report
-1 kJ/mol-atom	Fe3Y	298.15	model	Prediction (a)	Fe–Y	[2] Saenko 2017 cites Niessen 1983 doi	Table 5, p. 12, row 23 report
-1 per mol-atom	Fe3Y	298.15	model	Prediction	Fe–Y	[1] Kardellass 2014 cites Miedema 1976 doi	Table 4, p. 4, row 14 report
-7.6 kJ/mol-atom	Fe3Y	0	DFT	Ab initio	Fe–Y	[2] Saenko 2017 cites Mihalkovic 2004 doi	Table 5, p. 12, row 22 report
-7.519 kJ/mol-atom	Fe3Y	0	DFT	DFT	Fe–Y	[3] Fan 2021 cites Mihalkovic 2004 doi	Table 3, p. 5, row 25 report
-6.144 kJ/mol-atom	Fe3Y	0	DFT	DFT	Fe–Y	[3] Fan 2021 cites Kirklin 2015 doi	Table 3, p. 5, row 21 report
-6.144 kJ/mol-atom	Fe3Y	0	DFT	DFT	Fe–Y	[3] Fan 2021 cites Jain 2013 doi	Table 3, p. 5, row 23 report
-6.06 kJ/mol-atom	Fe3Y	0	DFT	DFT	Fe–Y	[3] Fan 2021	Table 3, p. 5, row 19 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 Fe3Y
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-8.97	per mol-atom	0.54	0.005	unit 'per mol-atom' not convertible to kJ/mol-atom	0.54
-8.97	kJ/mol-atom	0.54	0.005	4.6 (emf, cleaned_below_threshold)	4.6
-8.97	kJ/mol-atom	0.54	0.005	4.1 (experimental_unspecified, cleaned_below_threshold)	4.1
-13.31	per mol-atom		0.005	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-13.31	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-13.31	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-13.04	per mol-atom		0.005	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-13.04	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.77	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.77	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.77	per mol-atom		0.005	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-12.49	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-12.49	per mol-atom		0.005	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-8.94	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-8.94	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-6.96	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-6.96	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-6.774	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-6.374	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-1	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-1	per mol-atom		0.5	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-7.6	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-7.519	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-6.144	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-6.144	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-6.06	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929

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 Fe3Y
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacksts	-5.882	-0.060966	R-3m	0	0	no
OQMD	oqmd-30268	-6.168	-0.063923	R-3m	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

S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, M. Ait Amar, L. Bouirden, A thermodynamic assessment of the iron–yttrium system, Journal of Alloys and Compounds 583, 598-606 (2014). doi:10.1016/j.jallcom.2013.07.010
I. Saenko, O. Fabrichnaya, A. Udovsky, New Thermodynamic Assessment of the Fe-Y System, J. Phase Equilib. Diffus. 38, 684-699 (2017). doi:10.1007/s11669-017-0574-3
Ling Fan, Chen Shen, Kun Hu, Huashan Liu, Hongbin Zhang, DFT Calculations and Thermodynamic Re-Assessment of the Fe-Y Binary System, J. Phase Equilib. Diffus. 42, 348-362 (2021). doi:10.1007/s11669-021-00887-9

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}
}