AlFe3: enthalpy of formation

8 accepted literature formation-enthalpy value(s) (DFT 8).

Literature values

Enthalpy of formation of AlFe3 reported in the literature (8)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-19.4 kJ/mol (basis unstated)	Fe3Al		DFT	DFT	Al–Fe	[1] Ostrowska 2019 cites OQMD	Table 3, p. 3, row 5 report
-19.21 kJ/mol (basis unstated)	Fe3Al		DFT	DFT	Al–Fe	[1] Ostrowska 2019 cites AFLOW	Table 3, p. 3, row 7 report
-19.11 kJ/mol (basis unstated)	Fe3Al		DFT	DFT	Al–Fe	[1] Ostrowska 2019 cites NIST	Table 3, p. 3, row 6 report
-18.87 kJ/mol (basis unstated)	Fe3Al D03	0	DFT	DFT	Al–Fe	[2] Berche 2018	Table 1, p. 4, row 1 report
-18.73 kJ/mol (basis unstated)	Fe3Al		DFT	DFT	Al–Fe	[1] Ostrowska 2019 cites materialsproject	Table 3, p. 3, row 4 report
-14.9 kJ/mol (basis unstated)	Fe3Al A15	0	DFT	DFT	Al–Fe	[2] Berche 2018	Table 1, p. 4, row 3 report
-14.69 kJ/mol (basis unstated)	Fe3Al A2	0	DFT	DFT	Al–Fe	[2] Berche 2018	Table 1, p. 4, row 2 report
4.09 kJ/mol (basis unstated)	Fe3Al D03	0	DFT	DFT	Al–Fe	[2] Berche 2018	Table 1, p. 4, row 4 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 AlFe3
Value	Unit	Reading	Method (class, basis)	Effective
-19.4	kJ/mol (basis unstated)	0.05	15.72 (dft, calibrated)	15.72
-19.21	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-19.11	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-18.87	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-18.73	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
-14.9	kJ/mol (basis unstated)	0.05	15.72 (dft, calibrated)	15.72
-14.69	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72
4.09	kJ/mol (basis unstated)	0.005	15.72 (dft, calibrated)	15.72

Sources

Marlena Ostrowska, Gabriele Cacciamani, Critical evaluation and thermodynamic modeling of the Al-Co-Fe system, Journal of Alloys and Compounds 794, 553-568 (2019). doi:10.1016/j.jallcom.2019.04.170
Alexandre Berche, Philippe Jund, Ab initio description of the different phases in the Al-Fe-V system: Structure, magnetism and thermodynamics, Computational Materials Science 149, 28-36 (2018). doi:10.1016/j.commatsci.2018.03.008

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}
}