As–Fe system

27 accepted literature values from 1 paper(s) (experimental 9, DFT 18); 0 calculated phase diagram(s). 1 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · phases (10) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	9
DFT	18

Accepted values by property group
Property group	Values
phase transition	1
crystal structure	26

Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull FeAs-94Pei-LB

Other properties

Phase transition (1)

Phase transition, As–Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location	Quote
Phase transition	77 K	77	magnetic	experimental	[1] Ohno 2008	p. 5 report	It is to be noticed that because the Néel temperature for AsFe is 77 K, the Calphad modeling requires the thermodynamic state for nm AsFe.

Crystal structure (26)

Crystal structure, As–Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	5.311 Å		As2Fe alloy: Fe 0.333333	DFT	[1] Ohno 2008	Table 2, p. 3, row 6 report
Lattice a	5.391 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 13 report
Lattice a	5.309 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 12 report
Lattice a	5.448 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 14 report
Lattice a	3.625 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 28 report
Lattice a	3.579 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 27 report
Lattice a	3.617 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 29 report
Lattice a	5.3 Å	298.15	As2Fe alloy: Fe 0.333333	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 5 report
Lattice a	5.454 Å	298.15	AsFe alloy: Fe 0.5	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 11 report
Lattice a	3.634 Å	298.15	AsFe2 alloy: Fe 0.666667	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 26 report
Lattice b	5.985 Å		As2Fe alloy: Fe 0.333333	DFT	[1] Ohno 2008	Table 2, p. 3, row 8 report
Lattice b	3.287 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 18 report
Lattice b	3.314 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 17 report
Lattice b	3.375 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 16 report
Lattice b	5.985 Å	298.15	As2Fe alloy: Fe 0.333333	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 7 report
Lattice b	3.325 Å	298.15	AsFe alloy: Fe 0.5	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 15 report
Lattice c	2.887 Å		As2Fe alloy: Fe 0.333333	DFT	[1] Ohno 2008	Table 2, p. 3, row 10 report
Lattice c	5.963 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 20 report
Lattice c	6.048 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 22 report
Lattice c	5.991 Å		AsFe alloy: Fe 0.5	DFT	[1] Ohno 2008	Table 2, p. 3, row 21 report
Lattice c	5.883 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 33 report
Lattice c	5.741 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 31 report
Lattice c	5.83 Å		AsFe2 alloy: Fe 0.666667	DFT	[1] Ohno 2008	Table 2, p. 3, row 32 report
Lattice c	2.882 Å	298.15	As2Fe alloy: Fe 0.333333	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 9 report
Lattice c	6.029 Å	298.15	AsFe alloy: Fe 0.5	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 19 report
Lattice c	5.985 Å	298.15	AsFe2 alloy: Fe 0.666667	experimental	[1] Ohno 2008 cites A 1986	Table 2, p. 3, row 30 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

Munekazu Ohno, Kanji Yoh, Thermodynamic modeling of the system As–Fe combined with first-principles total energy calculations, Journal of Crystal Growth 310, 2751-2759 (2008). doi:10.1016/j.jcrysgro.2008.02.017

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-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735891
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); 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_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@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}
}