# NiTi: enthalpy of formation

> Enthalpy of formation of NiTi: 43 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

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

43 accepted literature formation-enthalpy value(s) (experimental 10, model 17, DFT 16); experimental median -33.9 kJ/mol-atom (n = 5); Materials Project -38.194 kJ/mol-atom (mp-aaaaaboi); OQMD -40.284 kJ/mol-atom (oqmd-107703).

Systems: [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html)

## Literature values

Table: Enthalpy of formation of NiTi reported in the literature (43)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -34.2 per mol-atom ± 2000 | NiTi | 999.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Gomozov 1986_ | Table 9, p. 6, row 17; `ORC-A2VKLEYF66` |  |
| -34.15 kJ/mol-atom | NiTi(B2) | 999 | experimental | Calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Gomozov 1986_ | Table 1, p. 5, row 5; `ORC-BEB5Y4LZT2` |  |
| -34 kJ/mol-atom | NiTi(B2) | 1460 | experimental | Calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Gachon 1981_ [doi](https://doi.org/10.1016/0040-6031%2881%2987031-1) | Table 1, p. 5, row 3; `ORC-2YDOIF7YWA` |  |
| -34 per mol-atom ± 2000 | NiTi | 1460.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Gachon 1981_ [doi](https://doi.org/10.1016/0040-6031%2881%2987031-1) | Table 9, p. 6, row 15; `ORC-42EA2HRQQS` |  |
| -33.911 per mol-atom ± 2000 | NiTi | 298.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Kubaschewski 1956_ [doi](https://doi.org/10.1039/tf9565200214) | Table 9, p. 6, row 13; `ORC-2S5WH36XGG` |  |
| -33.9 kJ/mol-atom | NiTi(B2) | 298.15 | experimental | Calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Kubaschewski 1956_ [doi](https://doi.org/10.1039/tf9565200214) | Table 1, p. 5, row 4; `ORC-HYPU3NBXDV` |  |
| -33.9 kJ/mol-atom | TiNi-B2 | 298.15 | experimental | direct synthesis calorimetry | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Kubaschewski 1958_ [doi](https://doi.org/10.1039/tf9585400814) | Table 6, p. 8, row 24; `ORC-YEW6RRQCYU.9b4e30` |  |
| -33.1 per mol-atom ± 1100 | NiTi | 1477.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites ref. 1998Guo_ | Table 9, p. 6, row 21; `ORC-OK2TYX3B7R` |  |
| -33.1 kJ/mol-atom ± 1.1 | NiTi(B2) | 298.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Tokunaga 2004; _cites Guo 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900246-1) | Table 2, p. 3, row 3; `ORC-W2AEPF25IN` |  |
| -32.51 per mol-atom | NiTi | 1173.15 | experimental |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Yi 1989_ [doi](https://doi.org/10.1007/bf02385723) | Table 9, p. 6, row 19; `ORC-6MAYECTT2N` |  |
| -46 kJ/mol-atom | NiTi(B2) |  | model | TBB | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 1; `ORC-GJLJE4AMAL` |  |
| -45.8 per mol-atom | NiTi | 298.15 | model | Miedema | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 28; `ORC-DOG4QYG2QE` |  |
| -38.347 per mol-atom | NiTi | 1477.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 22; `ORC-TR4ISUM33S` |  |
| -38.286 per mol-atom | NiTi | 1460.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 16; `ORC-5PKCCWZZCU` |  |
| -38.1 per mol-atom | NiTi |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 9, p. 6, row 25; `ORC-5K2VMN54GI` |  |
| -37.721 kJ/mol-atom | TiNi B19' | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013 | Table 6, p. 8, row 33; `ORC-HHKNYOONKX.26cd87` |  |
| -37.212 per mol-atom | NiTi | 1173.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 20; `ORC-3CUO6Q7KIJ` |  |
| -36.5 kJ/mol-atom | NiTi(B32) |  | model | TBB | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 8; `ORC-M76EK3XHFY` |  |
| -36.1 per mol-atom | NiTi |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 27; `ORC-YUYMZPONBL` |  |
| -36 per mol-atom | NiTi |  | model | FP | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 9, p. 6, row 26; `ORC-VRXRBLVP3F` |  |
| -34.721 kJ/mol-atom | TiNi-B2 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013 | Table 6, p. 8, row 21; `ORC-BFT55GLVVO.762d6d` |  |
| -34.16 per mol-atom | NiTi | 999.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 18; `ORC-KMD5SSYUTK` |  |
| -34.052 kJ/mol-atom | TiNi-B2 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Bellen 1996_ | Table 6, p. 8, row 22; `ORC-DAZ6OBEEXC.a9c57f` |  |
| -33.85 kJ/mol-atom | NiTi(B2) | 298.15 | model | CALPHAD | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014 | Table 1, p. 5, row 7; `ORC-AMXW2U6OBS` |  |
| -33.339 kJ/mol-atom | TiNi-B2 | 298.15 | model | Calphad assessment | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Matsumoto 2005_ [doi](https://doi.org/10.2320/matertrans.46.2920) | Table 6, p. 8, row 23; `ORC-VW75NPAQGL.426365` |  |
| -31.159 per mol-atom | NiTi | 298.15 | model |  | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [1] Santhy 2015 | Table 9, p. 6, row 14; `ORC-5THPFCF46R` |  |
| -9.8 kJ/mol-atom | NiTi(B32) | 298.15 | model | CALPHAD | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014 | Table 1, p. 5, row 11; `ORC-TZDUPCUZ3I` |  |
| -40.9 kJ/mol-atom | NiTi(B2) |  | DFT | LMTO | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 2; `ORC-ZBVIXAGZK4` |  |
| -39.8 kJ/mol-atom | TiNi B19' | 0 | DFT | 1st-princ. (LMTO-ASA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 35; `ORC-VJDAY63XJC.ebd44e` |  |
| -39.5 kJ/mol-atom | TiNi B19' | 0 | DFT | 1st-princ. (FLAPW) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Hatcher 2009_ [doi](https://doi.org/10.1103/physrevb.80.144203) | Table 6, p. 8, row 37; `ORC-XXBR7PY5JP.8baacf` |  |
| -38.5 kJ/mol-atom | NiTi(B32) |  | DFT | LMTO | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014; _cites Colinet 1993_ [doi](https://doi.org/10.1016/0921-4526%2893%2990026-3) | Table 1, p. 5, row 9; `ORC-VFTSMFU73D` |  |
| -38.1 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (LMTO-ASA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 26; `ORC-AEZ3NUS2GY.3029aa` |  |
| -38 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (FP-LMTO) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Sanati 1998_ [doi](https://doi.org/10.1103/physrevb.58.13590) | Table 6, p. 8, row 28; `ORC-PY7OAANHXS.129e17` |  |
| -37.8 kJ/mol-atom | TiNi B19' | 0 | DFT | 1st-princ. (FP-LMTO) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 36; `ORC-A3RVHCV7SZ.b800ef` |  |
| -36.665 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (EMTO/GGA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Lu 2007_ [doi](https://doi.org/10.1103/physrevb.75.094108) | Table 6, p. 8, row 31; `ORC-THKKQEXNTY.7b9738` |  |
| -36 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (FP-LMTO) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Pasturel 1995_ [doi](https://doi.org/10.1103/physrevb.52.15176) | Table 6, p. 8, row 27; `ORC-4FGZPPJ2XA.ccd139` |  |
| -34.59 kJ/mol-atom | NiTi(B2) | 0 | DFT | Ab initio | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [4] Tokunaga 2004 | Table 2, p. 3, row 2; `ORC-CEJYONOTZK.28f7a6` |  |
| -34.1 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (FLAPW) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Hatcher 2009_ [doi](https://doi.org/10.1103/physrevb.80.144203) | Table 6, p. 8, row 29; `ORC-AKMVKBOLWE.4e78c3` |  |
| -33.77 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (PW/LDA) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Huang 2002_ | Table 6, p. 8, row 32; `ORC-ALLTHFCF2Z.310a6d` |  |
| -33.24 kJ/mol-atom | NiTi(B2) | 0 | DFT | First-principles | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014 | Table 1, p. 5, row 6; `ORC-GUI4FRBXZC` |  |
| -32.784 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ., GGA | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013 | Table 6, p. 8, row 25; `ORC-4R2G2JJ6I6.0053d5` |  |
| -31.84 kJ/mol-atom | TiNi-B2 | 0 | DFT | 1st-princ. (PW/PBE) | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [3] Povoden-Karadeniz 2013; _cites Stott 2010_ [doi](https://doi.org/10.1021/jp103552s) | Table 6, p. 8, row 30; `ORC-FNCW2HM35O.ca4734` |  |
| -29.29 kJ/mol-atom | NiTi(B32) | 0 | DFT | First-principles | [Ni–Ti](https://data.orchid-project.org/systems/NI-TI.html) | [2] Hu 2014 | Table 1, p. 5, row 10; `ORC-QV67TMJDFO` |  |

### 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 NiTi

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -34.2 | per mol-atom | 2000 | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 2000 |
| -34.15 | kJ/mol-atom |  | 0.005 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -34 | kJ/mol-atom |  | 0.5 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -34 | per mol-atom | 2000 | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 2000 |
| -33.911 | per mol-atom | 2000 | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 2000 |
| -33.9 | kJ/mol-atom |  | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -33.9 | kJ/mol-atom |  | 5.000e-4 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -33.1 | per mol-atom | 1100 | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1100 |
| -33.1 | kJ/mol-atom | 1.1 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -32.51 | 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 |
| -46 | kJ/mol-atom |  | 0.5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.8 | 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 |
| -38.347 | 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 |
| -38.286 | 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 |
| -38.1 | 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 |
| -37.721 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.212 | 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 |
| -36.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.1 | 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 |
| -36 | 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 |
| -34.721 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -34.16 | 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 |
| -34.052 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -33.85 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -33.339 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -31.159 | 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 |
| -9.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.9 | kJ/mol-atom |  | 0.05 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -39.8 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -39.5 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -38.5 | kJ/mol-atom |  | 0.05 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -38.1 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -38 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -37.8 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -36.665 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -36 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -34.59 | kJ/mol-atom |  | 0.005 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -34.1 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -33.77 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -33.24 | kJ/mol-atom |  | 0.005 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -32.784 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -31.84 | kJ/mol-atom |  | 5.000e-4 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -29.29 | kJ/mol-atom |  | 0.005 | 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 NiTi

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaaavz | -33.515 | -0.347361 | Pm-3m | 4.679 | 0.0485 | no |
| Materials Project | mp-aaaaaboi | -38.194 | -0.395855 | P2_1/m | 0 | 0 | no |
| OQMD | oqmd-107703 | -40.284 | -0.417516 | P21/m | 0.5977 | 0.0062 | no |
| OQMD | oqmd-116608 | -36.473 | -0.378019 | Pm-3m | 4.4085 | 0.0457 | no |
| OQMD | oqmd-2082617 | -32.491 | -0.336744 | Fd-3m | 8.391 | 0.087 | yes |

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. 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)
2. 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)
3. 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)
4. 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)

## 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/).