Fe system

58 accepted literature values from 18 paper(s) (experimental 14, model 18, DFT 13, unspecified 13); 0 calculated phase diagram(s). 5 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

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

Accepted values by evidence class
Evidence class	Values
experimental	14
model	18
DFT	13
unspecified	13

Accepted values by property group
Property group	Values
invariant reaction	6
phase transition	18
formation	9
mixing / partial	1
activity / EMF / Gibbs energy	2
crystal structure	22

Invariant reactions (literature)

Invariant reactions reported in the literature for the Fe system (6)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1685.15	polymorphic: δFe -> γFe	δFe: ; γFe:	model	[1] Liu 2008	Table 4, p. 5, row 4 report
1685.15	polymorphic: δFe -> γFe	δFe: ; γFe:	experimental	[1] Liu 2008 cites Okamoto 2000	Table 4, p. 5, row 3 report
1667.15	polymorphic: δFe -> γFe	γFe:	experimental	[2] Kardellass 2014 cites Massalski 1991	Table 1, p. 3, row 2 report
1185.15	polymorphic: γFe -> αFe	γFe: ; αFe:	experimental	[1] Liu 2008 cites Okamoto 2000	Table 4, p. 5, row 7 report
1185.15	polymorphic: γFe -> αFe	αFe:	experimental	[2] Kardellass 2014 cites Massalski 1991	Table 1, p. 3, row 3 report
1185.15	polymorphic: γFe -> αFe	γFe: ; αFe:	model	[1] Liu 2008	Table 4, p. 5, row 8 report

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Fe system (9)
Phase	Value	T (K)	Class	Source	Location
Fe	0 kJ/mol (basis unstated)	298.15	experimental	[3] Witusiewicz 2011	Table 4, p. 10, row 2 report
Fe	0 kJ/mol (basis unstated)		unspecified	[4] Ohtani 2004	Table 2, p. 2, row 1 report
Fe A1	9.3 kJ/mol-atom	0	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 2 report
Fe A1	16.3 kJ/mol-atom	0	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 3 report
Fe A2	0 kJ/mol-atom	0	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 1 report
Laves C14	28.3674 kJ/mol (basis unstated)		unspecified	[6] Liang 2024	Table 6, p. 10, row 4 report
Laves C14	28.3674 kJ/mol (basis unstated)	0	DFT	[6] Liang 2024	Table 6, p. 10, row 3 report
σ	17.3 kJ/mol-atom	0	DFT	[7] Jacob 2018 cites Sluiter 2006 doi	Table 2, p. 5, row 8 report
σ	25.8 kJ/mol-atom	0	DFT	[7] Jacob 2018 cites Pavlu 2010	Table 2, p. 5, row 9 report

Other properties

Phase transition (18)

Phase transition, Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Phase transition	1185.15 K	1185.15	polymorphic: gammaFe <-> alphaFe gammaFe: ; alphaFe:	model	[8] Kardellass 2014	Table 8, p. 10, row 12 report
Phase transition	1185.15 K	1185.15	polymorphic: gammaFe <-> alphaFe gammaFe: ; alphaFe:	experimental	[8] Kardellass 2014 cites Okamoto 1993	Table 8, p. 10, row 11 report
Phase transition	1185.15 K	1185.15	polymorphic: γFe ↔ αFe γFe:	unspecified	[9] Kardellass 2014 cites Massalski 1991	Table 1, p. 2, row 3 report
Phase transition	1185.15 K	1185.15	γFe -> αFe γFe: ; αFe:	experimental	[8] Kardellass 2014 cites Okamoto 1993	Table 6, p. 7, row 8 report
Phase transition	1185.15 K	1185.15	γFe -> αFe γFe: ; αFe:	model	[8] Kardellass 2014	Table 6, p. 7, row 9 report
Phase transition	1185.15 K	1185.15	γFe ↔ αFe	model	[9] Kardellass 2014	Table 6, p. 4, row 9 report
Phase transition	1185.15 K	1185.15	γFe ↔ αFe	experimental	[9] Kardellass 2014 cites Kubaschewski 1982	Table 6, p. 4, row 8 report
Phase transition	1667.15 K	1667.15	polymorphic: deltaFe <-> gammaFe deltaFe: ; gammaFe:	experimental	[8] Kardellass 2014 cites Okamoto 1993	Table 8, p. 10, row 3 report
Phase transition	1667.15 K	1667.15	polymorphic: deltaFe <-> gammaFe deltaFe: ; gammaFe:	model	[8] Kardellass 2014	Table 8, p. 10, row 4 report
Phase transition	1667.15 K	1667.15	polymorphic: δFe ↔ γFe δFe:	unspecified	[9] Kardellass 2014 cites Massalski 1991	Table 1, p. 2, row 2 report
Phase transition	2895 K	2895	One temperature range	model	[10] He 2024 cites Chen 2001	Table 3, p. 11, row 5 report
Phase transition	2959 K	2959	T_changeover= 1.3Tm = 2354 K	unspecified	[10] He 2024	Table 3, p. 11, row 11 report
Phase transition	3337 K	3337	T_changeover= 1.1Tm = 1922 K	unspecified	[10] He 2024	Table 3, p. 11, row 9 report
Phase transition	3631 K	3631	One temperature range	model	[10] He 2024 cites Chen 2001	Table 3, p. 11, row 6 report
Phase transition	3633 K	3633	T_changeover= Tm = 1811 K	unspecified	[10] He 2024	Table 3, p. 11, row 7 report
Phase transition	3898 K	3898	T_changeover= 1.3Tm = 2354 K	unspecified	[10] He 2024	Table 3, p. 11, row 12 report
Phase transition	4823 K	4823	T_changeover= 1.1Tm = 1922 K	unspecified	[10] He 2024	Table 3, p. 11, row 10 report
Phase transition	5429 K	5429	T_changeover= Tm = 1811 K	unspecified	[10] He 2024	Table 3, p. 11, row 8 report

Mixing / partial (1)

Mixing / partial, Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location	Quote
Enthalpy of mixing printed: ΔH	0 kJ/mol (basis unstated)	1873	liquid alloy: Fe 1	experimental	[11] Turchanin 2003	Table 1, p. 3, row 14 report

Activity / EMF / Gibbs energy (2)

Activity / EMF / Gibbs energy, Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location	Quote
Gibbs energy printed: Gm(ω)-Gm(β)	9962 J/mol	0	UNKNOWN alloy: Fe 1	model	[12] Yan 2016	Table 4, p. 5, row 10 report
Gibbs energy printed: Gm(ω)-Gm(β)	27904 J/mol	0	UNKNOWN alloy: Fe 1	DFT	[12] Yan 2016	Table 4, p. 5, row 9 report

Crystal structure (22)

Crystal structure, Fe system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	2.8368 Å		bcc alloy: Fe 1	DFT	[13] Xiong 2011	Table 1, p. 5, row 1 report
Lattice a	3.448 Å		fcc alloy: Fe 1	model	[14] Kim 2011	Table 1, p. 2, row 4 report
Lattice a	3.647 Å		fcc alloy: Fe 1	model	[14] Kim 2011	Table 1, p. 2, row 6 report
Lattice a	3.446 Å		fcc alloy: Fe 1	model	[14] Kim 2011	Table 1, p. 2, row 5 report
Lattice a	2.833 Å	0	αFe	DFT	[15] Fan 2021	Table 1, p. 3, row 1 report
Lattice a	2.802 Å		αFe	model	[15] Fan 2021 cites Yu 2009	Table 1, p. 3, row 3 report
Lattice a	2.827 Å		αFe alloy: Fe 1	DFT	[16] Ohno 2008	Table 2, p. 3, row 40 report
Lattice a	2.8665 Å	298.15	(αFe) alloy: Fe 1	model	[17] Qin 2014 cites King 1981	Table 2, p. 3, row 9 report
Lattice a	3.6467 Å	298.15	(γFe) alloy: Fe 1	model	[17] Qin 2014 cites King 1981	Table 2, p. 3, row 10 report
Lattice a	2.9793 Å	298.15	(δFe) alloy: Fe 1	model	[17] Qin 2014 cites King 1981	Table 2, p. 3, row 11 report
Lattice a	2.8665 Å	298.15	αFe	unspecified	[18] Chatain 2003 cites David	Table 2, p. 3, row 1 report
Lattice a	2.867 Å	298.15	αFe alloy: Fe 1	experimental	[16] Ohno 2008 cites King 1981 doi	Table 2, p. 3, row 39 report
Lattice a	2.842 Å	298.15	αFe	experimental	[15] Fan 2021 cites Wilburn 1978	Table 1, p. 3, row 2 report
Lattice a	3.6467 Å	298.15	γFe	unspecified	[18] Chatain 2003 cites David	Table 2, p. 3, row 2 report
Lattice a	3.66 Å	298.15	γFe	experimental	[15] Fan 2021 cites Braun 1965 doi	Table 1, p. 3, row 4 report
Lattice a	2.9315 Å	298.15	δFe	unspecified	[18] Chatain 2003 cites David	Table 2, p. 3, row 3 report
Lattice a	2.932 Å	298.15	δFe	experimental	[15] Fan 2021 cites Basinski 1955 doi	Table 1, p. 3, row 5 report
Lattice c	4.947 Å	298.15	(αFe) alloy: Fe 1	model	[17] Qin 2014 cites King 1981	Table 2, p. 3, row 9 report
Lattice c	5.6196 Å	298.15	(δFe) alloy: Fe 1	model	[17] Qin 2014 cites King 1981	Table 2, p. 3, row 11 report
lattice unspecified axis printed: a0	3.7 Å	0	Fe A1 alloy: Fe 1	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 3 report
lattice unspecified axis printed: a0	3.5 Å	0	Fe A1 alloy: Fe 1	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 2 report
lattice unspecified axis printed: a0	2.826 Å	0	Fe A2 alloy: Fe 1	DFT	[5] Cacciamani 2010	Table 3, p. 7, row 1 report

Sources

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

X.J. Liu, P. Yu, C.P. Wang, K. Ishida, Thermodynamic evaluation of the Co–Sc and Fe–Sc systems, Journal of Alloys and Compounds 466, 169-175 (2008). doi:10.1016/j.jallcom.2007.11.069
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
V.T. Witusiewicz, A.A. Bondar, U. Hecht, V.M. Voblikov, O.S. Fomichov, V.M. Petyukh et al., Experimental study and thermodynamic re-assessment of the binary Fe–Ta system, Intermetallics 19, 1059-1075 (2011). doi:10.1016/j.intermet.2011.03.018
Hiroshi Ohtani, Yoshiko Takeshita, Mitsuhiro Hasebe, Effect of the Order-Disorder Transition of the bcc Structure on the Solubility of Be in the Fe-Be Binary System, Mater. Trans. 45, 1499-1506 (2004). doi:10.2320/matertrans.45.1499
G. Cacciamani, A. Dinsdale, M. Palumbo, A. Pasturel, The Fe–Ni system: Thermodynamic modelling assisted by atomistic calculations, Intermetallics 18, 1148-1162 (2010). doi:10.1016/j.intermet.2010.02.026
Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell, Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data, J. Phase Equilib. Diffus. 45, 732-756 (2024). doi:10.1007/s11669-024-01124-9
Aurélie Jacob, Erwin Povoden-Karadeniz, Ernst Kozeschnik, Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase, Calphad 60, 16-28 (2018). doi:10.1016/j.calphad.2017.10.002
S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, Thermodynamic evaluations of the iron–lutetium and iron–thulium systems, Calphad 46, 42-54 (2014). doi:10.1016/j.calphad.2014.01.003
S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, M. Ait Amar, L. Bouirden, A thermodynamic assessment of the Iron+Holmium phase diagram, The Journal of Chemical Thermodynamics 74, 78-84 (2014). doi:10.1016/j.jct.2013.11.037
Zhangting He, Qing Chen, Malin Selleby, Third Generation Calphad for Key Elements, J. Phase Equilib. Diffus. 45, 1163-1181 (2024). doi:10.1007/s11669-024-01166-z
M. A. Turchanin, P. G. Agraval, I. V. Nikolaenko, Thermodynamics of alloys and phase equilibria in the copper-iron system, JPE 24, 307-319 (2003). doi:10.1361/105497103770330280
Jia-Yi Yan, G.B. Olson, Computational thermodynamics and kinetics of displacive transformations in titanium-based alloys, Journal of Alloys and Compounds 673, 441-454 (2016). doi:10.1016/j.jallcom.2016.02.251
W. Xiong, H. Zhang, L. Vitos, M. Selleby, Magnetic phase diagram of the Fe–Ni system, Acta Materialia 59, 521-530 (2011). doi:10.1016/j.actamat.2010.09.055
DongEung Kim, James E. Saal, Liangcai Zhou, ShunLi Shang, Yong Du, Zi-Kui Liu, Thermodynamic modeling of fcc order/disorder transformations in the Co–Pt system, Calphad 35, 323-330 (2011). doi:10.1016/j.calphad.2011.04.005
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
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
Aning Qin, Rong Wang, Yaru Wang, Jiong Wang, Shuhong Liu, Kaiming Cheng et al., Thermodynamic assessment of the Cd–X (X=Sn, Mn, Fe) systems, Calphad 47, 83-91 (2014). doi:10.1016/j.calphad.2014.06.006
S. Chatain, C. Guéneau, D. Labroche, O. Dugne, J. Rogez, Thermodynamic assessment of the Fe-U binary system, JPE 24, 122-131 (2003). doi:10.1361/105497103770330730

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 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); 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; 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). 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_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}
}