FeTi: enthalpy of formation

50 accepted literature formation-enthalpy value(s) (experimental 14, model 28, DFT 4, unspecified 4); experimental median -27.805 kJ/mol-atom (n = 10); Materials Project -40.604 kJ/mol-atom (mp-aaaaaalt); OQMD -43.34 kJ/mol-atom (oqmd-19423).

Systems: Fe–Ti

Literature values

Enthalpy of formation of FeTi reported in the literature (50)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-31.1 kJ/mol-atom ± 1.3	FeTi	1450	experimental		Fe–Ti	[1] Jonsson 1998 cites Gachon 1981 doi	Table I, p. 2, row 3 report
-31.1 kJ/mol-atom ± 1.3	FeTi	1450	experimental		Fe–Ti	[2] Dumitrescu 1998 cites Gachon 1981 doi	Table 3, p. 4, row 8 report
-31 kJ/mol-atom	FeTi	1440	experimental		Fe–Ti	[3] Santhy 2021 cites Gachon 1983	Table 8, p. 8, row 17 report
-31 kJ/mol (basis unstated)	FeTi	1450.15	experimental		Fe–Ti	[4] Wang 2011 cites Gachon 1983 doi	Table 4, p. 6, row 4 report
-29.59 kJ/mol-atom	FeTi	973	experimental		Fe–Ti	[3] Santhy 2021 cites Dinsdale 1985	Table 8, p. 8, row 15 report
-29.588 kJ/mol (basis unstated)	FeTi	973.15	experimental		Fe–Ti	[4] Wang 2011 cites Dinsdale 1985	Table 4, p. 6, row 6 report
-27.81 kJ/mol-atom	FeTi	1513	experimental		Fe–Ti	[3] Santhy 2021 cites Dinsdale 1985	Table 8, p. 8, row 19 report
-27.807 kJ/mol (basis unstated)	FeTi	1513.15	experimental		Fe–Ti	[4] Wang 2011 cites Dinsdale 1985	Table 4, p. 6, row 8 report
-27.8 kJ/mol-atom ± 4	FeTi	1513	experimental		Fe–Ti	[1] Jonsson 1998 cites Dinsdale 1981	Table I, p. 2, row 5 report
-27.8 kJ/mol-atom ± 4	FeTi	1513	experimental		Fe–Ti	[2] Dumitrescu 1998 cites Dinsdale 1985	Table 3, p. 4, row 15 report
-20.3 kJ/mol-atom ± 0.6	FeTi	298.15	experimental		Fe–Ti	[1] Jonsson 1998 cites Kubaschewski 1955 doi	Table I, p. 2, row 1 report
-20.3 kJ/mol-atom ± 0.6	FeTi	298.15	experimental		Fe–Ti	[2] Dumitrescu 1998 cites Kubaschewski 1957	Table 3, p. 4, row 1 report
-20.292 kJ/mol (basis unstated)	FeTi	298.15	experimental		Fe–Ti	[4] Wang 2011 cites Kubaschewski 1955 doi	Table 4, p. 6, row 2 report
-20.29 kJ/mol-atom	FeTi	298.15	experimental		Fe–Ti	[3] Santhy 2021 cites Dench 1955	Table 8, p. 8, row 13 report
-50.17 kJ/mol-atom	FeTi	0	model	FLASTO	Fe–Ti	[3] Santhy 2021 cites Watson 1998 doi	Table 8, p. 8, row 23 report
-44.58 kJ/mol-atom	FeTi	0	model	FP method	Fe–Ti	[3] Santhy 2021	Table 8, p. 8, row 20 report
-32.19 kJ/mol-atom	FeTi	1440	model		Fe–Ti	[3] Santhy 2021	Table 8, p. 8, row 16 report
-32.1 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[3] Santhy 2021	Table 8, p. 8, row 18 report
-31.7 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[1] Jonsson 1998	Table I, p. 2, row 4 report
-31.691 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998 cites Jonsson 1998	Table 3, p. 4, row 13 report
-31.639 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998 cites Jonsson 1998	Table 3, p. 4, row 20 report
-31.6 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[1] Jonsson 1998	Table I, p. 2, row 6 report
-29.868 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998	Table 3, p. 4, row 14 report
-29.816 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998	Table 3, p. 4, row 21 report
-28 kJ/mol-atom	FeTi	0	model	Miedema	Fe–Ti	[3] Santhy 2021 cites Miedema 1981	Table 8, p. 8, row 21 report
-27.67 kJ/mol-atom	FeTi	973	model		Fe–Ti	[3] Santhy 2021	Table 8, p. 8, row 14 report
-27.51 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998 cites Haft 1994	Table 3, p. 4, row 12 report
-27.297 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998 cites Haft 1994	Table 3, p. 4, row 19 report
-25.692 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998 cites Rand 1998	Table 3, p. 4, row 11 report
-25.639 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998 cites Rand 1998	Table 3, p. 4, row 18 report
-24.58 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[3] Santhy 2021	Table 8, p. 8, row 12 report
-24.486 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998 cites Balasubramanian 1989	Table 3, p. 4, row 10 report
-24.4 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[1] Jonsson 1998	Table I, p. 2, row 2 report
-24.399 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998 cites Jonsson 1998	Table 3, p. 4, row 6 report
-24.272 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998 cites Balasubramanian 1989	Table 3, p. 4, row 17 report
-22.576 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998	Table 3, p. 4, row 7 report
-22.25 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998 cites Haft 1994	Table 3, p. 4, row 5 report
-19.225 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998 cites Balasubramanian 1989	Table 3, p. 4, row 3 report
-18.39 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998 cites Rand 1998	Table 3, p. 4, row 4 report
-16.824 kJ/mol-atom	FeTi	298.15	model		Fe–Ti	[2] Dumitrescu 1998 cites Murray 1987	Table 3, p. 4, row 2 report
12.055 kJ/mol-atom	FeTi	1450	model		Fe–Ti	[2] Dumitrescu 1998 cites Murray 1987	Table 3, p. 4, row 9 report
16.375 kJ/mol-atom	FeTi	1513	model		Fe–Ti	[2] Dumitrescu 1998 cites Murray 1987	Table 3, p. 4, row 16 report
-46.5 kJ/mol-atom	FeTi	0	DFT	FP-LAPW	Fe–Ti	[3] Santhy 2021 cites Ohtani 2004 doi	Table 8, p. 8, row 22 report
-44.58 kJ/mol-atom	FeTi	0	DFT	first-principles	Fe–Ti	[3] Santhy 2021	Table 5, p. 3, row 16 report
74.45 kJ/mol-atom	FeTi	0	DFT	first-principles	Fe–Ti	[3] Santhy 2021	Table 5, p. 3, row 18 report
95 kJ/mol-atom	FeTi	0	DFT	first-principles	Fe–Ti	[3] Santhy 2021	Table 5, p. 3, row 17 report
-28.4 kJ/mol (basis unstated)	FeTi	1450.15	unspecified		Fe–Ti	[4] Wang 2011	Table 4, p. 6, row 3 report
-28.3 kJ/mol (basis unstated)	FeTi	1513.15	unspecified		Fe–Ti	[4] Wang 2011	Table 4, p. 6, row 7 report
-25.6 kJ/mol (basis unstated)	FeTi	973.15	unspecified		Fe–Ti	[4] Wang 2011	Table 4, p. 6, row 5 report
-23.6 kJ/mol (basis unstated)	FeTi	298.15	unspecified		Fe–Ti	[4] Wang 2011	Table 4, p. 6, row 1 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 FeTi
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-31.1	kJ/mol-atom	1.3	0.05	3.5 (unknown, calibrated)	3.5
-31.1	kJ/mol-atom	1.3	0.05	3.5 (unknown, calibrated)	3.5
-31	kJ/mol-atom		0.5	3.5 (unknown, calibrated)	3.5
-31	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-29.59	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-29.588	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-27.81	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-27.807	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-27.8	kJ/mol-atom	4	0.05	3.5 (unknown, calibrated)	4
-27.8	kJ/mol-atom	4	0.05	3.5 (unknown, calibrated)	4
-20.3	kJ/mol-atom	0.6	0.05	3.5 (unknown, calibrated)	3.5
-20.3	kJ/mol-atom	0.6	0.05	3.5 (unknown, calibrated)	3.5
-20.292	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-20.29	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-50.17	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-44.58	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-32.19	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-32.1	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-31.7	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-31.691	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-31.639	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-31.6	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-29.868	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-29.816	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-28	kJ/mol-atom		0.5	3.9 (model_calculated, calibrated)	3.9
-27.67	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-27.51	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-27.297	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-25.692	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-25.639	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.58	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-24.486	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-24.399	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-24.272	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-22.576	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-22.25	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-19.225	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-18.39	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-16.824	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
12.055	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
16.375	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-46.5	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-44.58	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929
74.45	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929
95	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-28.4	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-28.3	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-25.6	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7
-23.6	kJ/mol (basis unstated)		5.000e-4	7 (unknown, calibrated)	7

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 FeTi
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaalt	-40.604	-0.42083	Pm-3m	0	0	no
OQMD	oqmd-19423	-43.34	-0.449193	Pm-3m	0.1275	0.0013	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

Stefan Jonsson, Assessment of the Fe-Ti system, Metall Mater Trans B 29, 361-370 (1998). doi:10.1007/s11663-998-0113-z
L. F. S. Dumitrescu, M. Hillert, N. Sounders, Comparison of Fe-Ti assessments, JPE 19, 441-448 (1998). doi:10.1361/105497198770341923
K. Santhy, K.C. Hari Kumar, Thermodynamic modelling of magnetic laves phase in Fe–Ti system using first principle method, Intermetallics 128, 106978 (2021). doi:10.1016/j.intermet.2020.106978
C.P. Wang, J.P. Zheng, Y. Yu, H.F. Hu, X.J. Liu, Experimental investigation and thermodynamic calculation of the phase equilibria in the Fe–Nb–Ti ternary system, Materials Chemistry and Physics 130, 806-814 (2011). doi:10.1016/j.matchemphys.2011.07.071

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}
}