# Ni3Ti: enthalpy of formation

> Enthalpy of formation of Ni3Ti: 28 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Ni3Ti.html · Markdown: https://data.orchid-project.org/compounds/Ni3Ti.md

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](https://data.orchid-project.org/systems/NI-TI.html)

## Literature values

Table: Enthalpy of formation of Ni3Ti reported in the literature (28)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -43800 per mol-atom ± 1600 | TiNi3 | 298.15 | experimental | Solution calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Moser 2006_ | Table 6, p. 8, row 5; `ORC-CZXUNUNPIV.039ff2` |  |
| -34700 per mol-atom | TiNi3 | 298.15 | experimental | Direct synthesis calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Kubaschewski 1958_ [doi](https://doi.org/10.1039/tf9585400814) | Table 6, p. 8, row 7; `ORC-EKEI6H6ON4.a168d0` |  |
| -42.9 per mol-atom ± 1000 | Ni3Ti | 1513.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015; _cites Gachon 1981_ [doi](https://doi.org/10.1016/0040-6031%2881%2987031-1) | Table 9, p. 6, row 3; `ORC-AZYJ2LADOX` |  |
| -42.2 kJ/mol-atom ± 1.2 | Ni3Ti(D024) | 298.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Tokunaga 2004; _cites Guo 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900246-1) | Table 2, p. 3, row 12; `ORC-3VGEQTV6FF` |  |
| -42.2 kJ/mol-atom ± 1200 | TiNi3 | 298.15 | experimental | Direct synthesis calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Guo 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900246-1) | Table 6, p. 8, row 6; `ORC-LAZG747PW7.cfff53` |  |
| -42.2 per mol-atom ± 1200 | Ni3Ti | 1477.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015; _cites Guo 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900246-1) | Table 9, p. 6, row 5; `ORC-RASMQUZLPB` |  |
| -34.852 per mol-atom ± 2000 | Ni3Ti | 298.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015; _cites Kubaschewski 1956_ [doi](https://doi.org/10.1039/tf9565200214) | Table 9, p. 6, row 1; `ORC-C7DOZ3P3EZ` |  |
| -48.73 per mol-atom | Ni3Ti |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015 | Table 9, p. 6, row 11; `ORC-PXQSABPIMU` |  |
| -47.6 per mol-atom | Ni3Ti |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 9, p. 6, row 10; `ORC-HJ3XLPEXJD` |  |
| -47.1 per mol-atom | Ni3Ti |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 9, p. 6, row 9; `ORC-D7DNHPNF6K` |  |
| -44.4 kJ/mol-atom | Ni3Ti(D03) |  | model | TBB | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 12; `ORC-P7NG6K4JV3` |  |
| -42.132 kJ/mol-atom | TiNi3 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013 | Table 6, p. 8, row 1; `ORC-GGV4NIYGUE.038c77` |  |
| -40.067 per mol-atom | Ni3Ti | 1513.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015 | Table 9, p. 6, row 4; `ORC-FQJFJOB5HP` |  |
| -40.043 kJ/mol-atom | TiNi3 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Matsumoto 2005_ [doi](https://doi.org/10.2320/matertrans.46.2920) | Table 6, p. 8, row 3; `ORC-TO7LV3HK7P.85d984` |  |
| -39.92 per mol-atom | Ni3Ti | 1477.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015 | Table 9, p. 6, row 6; `ORC-D75WRGPTRY` |  |
| -36.978 kJ/mol-atom | TiNi3 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites De 2009_ [doi](https://doi.org/10.1016/j.calphad.2008.10.003) | Table 6, p. 8, row 4; `ORC-TFYC3BEAP3.5d67ab` |  |
| -36.871 kJ/mol-atom | TiNi3 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Bellen 1996_ | Table 6, p. 8, row 2; `ORC-AWMN4E2VH3.e58de0` |  |
| -33.369 per mol-atom | Ni3Ti | 298.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015 | Table 9, p. 6, row 2; `ORC-6GH34YTD7A` |  |
| -32.5 per mol-atom | Ni3Ti | 298.15 | model | Miedema | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Santhy 2015 | Table 9, p. 6, row 12; `ORC-FFOAFW4XLR` |  |
| -30.68 kJ/mol-atom | Ni3Ti(D03) | 298.15 | model | CALPHAD | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Hu 2014 | Table 1, p. 5, row 15; `ORC-B56Y6OEZBZ` |  |
| -47.6 kJ/mol-atom | TiNi3 | 0 | DFT | 1st-princ. (FP-LMTO) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 12; `ORC-YSPAWP22OA.73965b` |  |
| -47.1 kJ/mol-atom | TiNi3 | 0 | DFT | 1st-princ. (LMTO-ASA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 11; `ORC-JCYRE4PV3K.624621` |  |
| -46.8 kJ/mol-atom | Ni3Ti(D03) |  | DFT | LMTO | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 13; `ORC-4XGNW6UYVR` |  |
| -46.313 kJ/mol-atom | TiNi3 | 0 | DFT | 1st-princ. (PBE GGA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013; _cites Stott 2010_ [doi](https://doi.org/10.1021/jp103552s) | Table 6, p. 8, row 13; `ORC-GW46WWUZT2.ff74b0` |  |
| -45.99 kJ/mol-atom | Ni3Ti(D024) | 0 | DFT | Ab initio | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Tokunaga 2004 | Table 2, p. 3, row 11; `ORC-SCR5BXKZPF.531ef5` |  |
| -45.928 kJ/mol-atom | TiNi3 | 0 | DFT | 1st-princ., GGA | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Povoden-Karadeniz 2013 | Table 6, p. 8, row 10; `ORC-L2OPU6DDBU.b904a0` |  |
| -45.1 kJ/mol-atom | Ni3Ti(L12) | 0 | DFT | Ab initio | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Tokunaga 2004 | Table 2, p. 3, row 6; `ORC-S5IWBLQOKP.31dedb` |  |
| -29.5 kJ/mol-atom | Ni3Ti(D03) | 0 | DFT | First-principles | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Hu 2014 | Table 1, p. 5, row 14; `ORC-7G3N7SITPN` |  |

### Uncertainty budget

Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/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.

Table: Uncertainty budget of the literature values of Ni3Ti

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | 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.

Table: 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](https://doi.org/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](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); 

## Sources

1. 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](https://doi.org/10.1016/j.calphad.2013.02.004)
2. 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](https://doi.org/10.1016/j.jallcom.2014.08.200)
3. 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](https://doi.org/10.2320/matertrans.45.1507)
4. 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](https://doi.org/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). https://doi.org/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). https://doi.org/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). https://doi.org/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.

```bibtex
@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}
}
```

---

Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).