Ni3Ti: enthalpy of formation

28 accepted literature formation-enthalpy value(s) (experimental 7, model 13, DFT 8); experimental median -42.2 kJ/mol-atom (n = 2); Materials Project -46.582 kJ/mol-atom (mp-aaaaaccf); OQMD -47.751 kJ/mol-atom (oqmd-5776).

Systems: Ni–Ti

Literature values

Enthalpy of formation of Ni3Ti reported in the literature (28)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-43800 per mol-atom ± 1600	TiNi3	298.15	experimental	Solution calorimetry	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Moser 2006	Table 6, p. 8, row 5 report
-34700 per mol-atom	TiNi3	298.15	experimental	Direct synthesis calorimetry	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Kubaschewski 1958 doi	Table 6, p. 8, row 7 report
-42.9 per mol-atom ± 1000	Ni3Ti	1513.15	experimental		Ni–Ti	[2] Santhy 2015 cites Gachon 1981 doi	Table 9, p. 6, row 3 report
-42.2 kJ/mol-atom ± 1.2	Ni3Ti(D024)	298.15	experimental		Ni–Ti	[3] Tokunaga 2004 cites Guo 1998 doi	Table 2, p. 3, row 12 report
-42.2 kJ/mol-atom ± 1200	TiNi3	298.15	experimental	Direct synthesis calorimetry	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Guo 1998 doi	Table 6, p. 8, row 6 report
-42.2 per mol-atom ± 1200	Ni3Ti	1477.15	experimental		Ni–Ti	[2] Santhy 2015 cites Guo 1998 doi	Table 9, p. 6, row 5 report
-34.852 per mol-atom ± 2000	Ni3Ti	298.15	experimental		Ni–Ti	[2] Santhy 2015 cites Kubaschewski 1956 doi	Table 9, p. 6, row 1 report
-48.73 per mol-atom	Ni3Ti		model	FP	Ni–Ti	[2] Santhy 2015	Table 9, p. 6, row 11 report
-47.6 per mol-atom	Ni3Ti		model	FP	Ni–Ti	[2] Santhy 2015 cites Pasturel 1995 doi	Table 9, p. 6, row 10 report
-47.1 per mol-atom	Ni3Ti		model	FP	Ni–Ti	[2] Santhy 2015 cites Pasturel 1995 doi	Table 9, p. 6, row 9 report
-44.4 kJ/mol-atom	Ni3Ti(D03)		model	TBB	Ni–Ti	[4] Hu 2014 cites Colinet 1993 doi	Table 1, p. 5, row 12 report
-42.132 kJ/mol-atom	TiNi3	298.15	model	Calphad assessment	Ni–Ti	[1] Povoden-Karadeniz 2013	Table 6, p. 8, row 1 report
-40.067 per mol-atom	Ni3Ti	1513.15	model		Ni–Ti	[2] Santhy 2015	Table 9, p. 6, row 4 report
-40.043 kJ/mol-atom	TiNi3	298.15	model	Calphad assessment	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Matsumoto 2005 doi	Table 6, p. 8, row 3 report
-39.92 per mol-atom	Ni3Ti	1477.15	model		Ni–Ti	[2] Santhy 2015	Table 9, p. 6, row 6 report
-36.978 kJ/mol-atom	TiNi3	298.15	model	Calphad assessment	Ni–Ti	[1] Povoden-Karadeniz 2013 cites De 2009 doi	Table 6, p. 8, row 4 report
-36.871 kJ/mol-atom	TiNi3	298.15	model	Calphad assessment	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Bellen 1996	Table 6, p. 8, row 2 report
-33.369 per mol-atom	Ni3Ti	298.15	model		Ni–Ti	[2] Santhy 2015	Table 9, p. 6, row 2 report
-32.5 per mol-atom	Ni3Ti	298.15	model	Miedema	Ni–Ti	[2] Santhy 2015	Table 9, p. 6, row 12 report
-30.68 kJ/mol-atom	Ni3Ti(D03)	298.15	model	CALPHAD	Ni–Ti	[4] Hu 2014	Table 1, p. 5, row 15 report
-47.6 kJ/mol-atom	TiNi3	0	DFT	1st-princ. (FP-LMTO)	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Pasturel 1995 doi	Table 6, p. 8, row 12 report
-47.1 kJ/mol-atom	TiNi3	0	DFT	1st-princ. (LMTO-ASA)	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Pasturel 1995 doi	Table 6, p. 8, row 11 report
-46.8 kJ/mol-atom	Ni3Ti(D03)		DFT	LMTO	Ni–Ti	[4] Hu 2014 cites Colinet 1993 doi	Table 1, p. 5, row 13 report
-46.313 kJ/mol-atom	TiNi3	0	DFT	1st-princ. (PBE GGA)	Ni–Ti	[1] Povoden-Karadeniz 2013 cites Stott 2010 doi	Table 6, p. 8, row 13 report
-45.99 kJ/mol-atom	Ni3Ti(D024)	0	DFT	Ab initio	Ni–Ti	[3] Tokunaga 2004	Table 2, p. 3, row 11 report
-45.928 kJ/mol-atom	TiNi3	0	DFT	1st-princ., GGA	Ni–Ti	[1] Povoden-Karadeniz 2013	Table 6, p. 8, row 10 report
-45.1 kJ/mol-atom	Ni3Ti(L12)	0	DFT	Ab initio	Ni–Ti	[3] Tokunaga 2004	Table 2, p. 3, row 6 report
-29.5 kJ/mol-atom	Ni3Ti(D03)	0	DFT	First-principles	Ni–Ti	[4] Hu 2014	Table 1, p. 5, row 14 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 Ni3Ti
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-43800	per mol-atom	1600	0.5	unit 'per mol-atom' not convertible to kJ/mol-atom	1600
-34700	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
-42.9	per mol-atom	1000	5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	1000
-42.2	kJ/mol-atom	1.2	0.05	3.5 (unknown, calibrated)	3.5
-42.2	kJ/mol-atom	1200	5.000e-4	3.2 (solution_reaction_calorimetry, calibrated)	1200
-42.2	per mol-atom	1200	5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	1200
-34.852	per mol-atom	2000	5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	2000
-48.73	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-47.6	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-47.1	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-44.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-42.132	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-40.067	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-40.043	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.92	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-36.978	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-36.871	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-33.369	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-32.5	per mol-atom		5.000e-4	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-30.68	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-47.6	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-47.1	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-46.8	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-46.313	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-45.99	kJ/mol-atom		0.005	3.929 (dft, calibrated)	3.929
-45.928	kJ/mol-atom		5.000e-4	3.929 (dft, calibrated)	3.929
-45.1	kJ/mol-atom		0.05	3.929 (dft, calibrated)	3.929
-29.5	kJ/mol-atom		0.05	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 Ni3Ti
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaccf	-46.582	-0.482795	P6_3/mmc	0	0	no
OQMD	oqmd-308086	-31.322	-0.32463	Fm-3m	16.4293	0.1703	yes
OQMD	oqmd-5776	-47.751	-0.494909	P63/mmc	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

E. Povoden-Karadeniz, D.C. Cirstea, P. Lang, T. Wojcik, E. Kozeschnik, Thermodynamics of Ti–Ni shape memory alloys, Calphad 41, 128-139 (2013). doi:10.1016/j.calphad.2013.02.004
K. Santhy, K.C. Hari Kumar, Thermodynamic reassessment of Nb-Ni-Ti system with order–disorder model, Journal of Alloys and Compounds 619, 733-747 (2015). doi:10.1016/j.jallcom.2014.08.200
Tatsuya Tokunaga, Koji Hashima, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ni-Si-Ti System Using Thermochemical Properties Determined from Ab Initio Calculations, Mater. Trans. 45, 1507-1514 (2004). doi:10.2320/matertrans.45.1507
Biao Hu, Yong Du, J.C. Schuster, Weihua Sun, Shuhong Liu, Chengying Tang, Thermodynamic modeling of the Cr–Ni–Ti system using a four-sublattice model for ordered/disordered bcc phases, Thermochimica Acta 578, 35-42 (2014). doi:10.1016/j.tca.2014.01.002

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}
}