# AlNi3: enthalpy of formation

> Enthalpy of formation of AlNi3: 29 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/AlNi3.html · Markdown: https://data.orchid-project.org/compounds/AlNi3.md

29 accepted literature formation-enthalpy value(s) (experimental 17, model 11, DFT 1); experimental median -40.6 kJ/mol-atom (n = 7); Materials Project -41.884 kJ/mol-atom (mp-aaaaadvt); OQMD -42.323 kJ/mol-atom (oqmd-17890).

Systems: [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) · [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html)

## Literature values

Table: Enthalpy of formation of AlNi3 reported in the literature (29)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -49.6 kJ/mol (basis unstated) ± 1.3 | γ′ (Ni3Al) | 980 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997; _cites Es'kov 1974_ | Table 5, p. 9, row 4; `ORC-25MIGDXTKP.53b742` |  |
| -47 kJ/mol-atom | γ'-L12 |  | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 85_ | Table 4, p. 38, row 23; `ORC-VTB72Y5OXM.0759bb` |  |
| -45.6 kJ/mol-atom ± 1.1 | γ'-L12 | 298.15 | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 87_ | Table 4, p. 38, row 24; `ORC-M2X72TAQEQ.c95868` |  |
| -42.3 per mol-atom ± 1.6 | Ni3Al | 1123 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998; _cites Rzyman 1996_ [doi](https://doi.org/10.1007/bf02648485) | Table 3, p. 9, row 9; `ORC-SVR4ZVLLBD.bfffec` |  |
| -42.2 per mol-atom ± 1.2 | Ni3Al | 947 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998; _cites Rzyman 1996_ [doi](https://doi.org/10.1007/bf02648485) | Table 3, p. 9, row 7; `ORC-NLAZMM7VLP.76e32f` |  |
| -42 per mol-atom ± 1.1 | Ni3Al | 521 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998; _cites Rzyman 1996_ [doi](https://doi.org/10.1007/bf02648485) | Table 3, p. 9, row 3; `ORC-DJXN72IJV2.74a5e7` |  |
| -41.6 per mol-atom ± 1.2 | Ni3Al | 756 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998; _cites Rzyman 1996_ [doi](https://doi.org/10.1007/bf02648485) | Table 3, p. 9, row 5; `ORC-RZEAXVILRF.27dd6b` |  |
| -41.4 kJ/mol (basis unstated) ± 4.9 | γ′ (Ni3Al) | 1600 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997; _cites Hilpert 1997_ | Table 5, p. 9, row 2; `ORC-J7R3QI2ZVQ.fd3407` |  |
| -41.3 kJ/mol-atom ± 1.3 | γ'-L12 | 298.15 | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 85_ | Table 4, p. 38, row 22; `ORC-RBFFWS6ZQH.8da9a7` |  |
| -41.3 per mol-atom ± 1.3 | Ni3Al | 300 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998; _cites Rzyman 1996_ [doi](https://doi.org/10.1007/bf02648485) | Table 3, p. 9, row 1; `ORC-SCDP4SROQJ.ceee19` |  |
| -40.6 kJ/mol-atom ± 1 | γ'-L12 | 298.15 | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 25_ | Table 4, p. 38, row 21; `ORC-COMWLLIR2L.4ebb85` |  |
| -40.6 kJ/mol (basis unstated) ± 1 | γ′ (Ni3Al) | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997; _cites Kek 1990_ | Table 5, p. 9, row 6; `ORC-OENQKUFWLN` |  |
| -40.6 kJ/mol-atom ± 1 | γ'-L12 |  | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 85_ | Table 4, p. 38, row 23; `ORC-VTB72Y5OXM.690228` |  |
| -40.1 kJ/mol (basis unstated) | γ′ (Ni3Al) | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997; _cites \\V 1937_ | Table 5, p. 9, row 8; `ORC-5NEBCHHGXU` |  |
| -38.2 kJ/mol-atom ± 5 | γ'-L12 |  | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 85_ | Table 4, p. 38, row 23; `ORC-VTB72Y5OXM.6dd106` |  |
| -37.6 kJ/mol-atom ± 4.2 | γ'-L12 |  | experimental |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 85_ | Table 4, p. 38, row 23; `ORC-VTB72Y5OXM.d37d98` |  |
| -29.2 kJ/mol (basis unstated) ± 7 | γ′ (Ni3Al) | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997; _cites Santandrea 1987_ | Table 5, p. 9, row 7; `ORC-JT5LSOZER2` |  |
| -46.39 kJ/mol-atom | γ'-L12 | 298.15 | model |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 84_ | Table 4, p. 38, row 25; `ORC-G47W2O6YVC.c159cd` |  |
| -44.8 kJ/mol (basis unstated) | γ′ (Ni3Al) | 980 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997 | Table 5, p. 9, row 3; `ORC-OXEFQ45EKY.556491` |  |
| -43.338 kJ/mol (basis unstated) | L12-AlNi3 |  | model | CALPHAD | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [4] Yang 2022 | Table 3, p. 5, row 5; `ORC-6NIF4TY2DU` |  |
| -43.2 per mol-atom | Ni3Al | 756 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998 | Table 3, p. 9, row 6; `ORC-2MP4MCUG7V.ec9611` |  |
| -43.2 per mol-atom | Ni3Al | 947 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998 | Table 3, p. 9, row 8; `ORC-KPRJ3LE7OJ.5cc4eb` |  |
| -42.9 per mol-atom | Ni3Al | 1123 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998 | Table 3, p. 9, row 10; `ORC-4LEVKOVO63.0e7b4d` |  |
| -42.38 kJ/mol-atom | γ'-L12 | 298.15 | model |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [2] Liu 2016; _cites ref. 86_ | Table 4, p. 38, row 26; `ORC-W2ORY4WT4W.8fc6c4` |  |
| -42.3 per mol-atom | Ni3Al | 521 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998 | Table 3, p. 9, row 4; `ORC-QGU6KXRRJ5.9ed92b` |  |
| -42 per mol-atom | Ni3Al | 300 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [3] Huang 1998 | Table 3, p. 9, row 2; `ORC-KUPM7HOVHD.72785e` |  |
| -41.7 kJ/mol (basis unstated) | γ′ (Ni3Al) | 1600 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997 | Table 5, p. 9, row 1; `ORC-XALLY2TC5Z.d46bfa` |  |
| -40.6 kJ/mol (basis unstated) | γ′ (Ni3Al) | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Ansara 1997 | Table 5, p. 9, row 5; `ORC-G7EJRHY3WP.01ec29` |  |
| -43.45 kJ/mol (basis unstated) | L12-AlNi3 |  | DFT | DFT (OQMD) | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [4] Yang 2022 | Table 3, p. 5, row 6; `ORC-UHQVXXCWJ4` |  |

### 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 AlNi3

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -49.6 | kJ/mol (basis unstated) | 1.3 | 0.05 | 14 (unknown, calibrated) |  |  |  | 14 |
| -47 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -45.6 | kJ/mol-atom | 1.1 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -42.3 | per mol-atom | 1.6 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1.6 |
| -42.2 | per mol-atom | 1.2 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1.2 |
| -42 | per mol-atom | 1.1 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1.1 |
| -41.6 | per mol-atom | 1.2 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1.2 |
| -41.4 | kJ/mol (basis unstated) | 4.9 | 0.05 | 14 (unknown, calibrated) |  |  |  | 14 |
| -41.3 | kJ/mol-atom | 1.3 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -41.3 | per mol-atom | 1.3 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | 1.3 |
| -40.6 | kJ/mol-atom | 1 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -40.6 | kJ/mol (basis unstated) | 1 | 0.05 | 14 (unknown, calibrated) |  |  |  | 14 |
| -40.6 | kJ/mol-atom | 1 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -40.1 | kJ/mol (basis unstated) |  | 0.05 | 14 (unknown, calibrated) |  |  |  | 14 |
| -38.2 | kJ/mol-atom | 5 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 5 |
| -37.6 | kJ/mol-atom | 4.2 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4.2 |
| -29.2 | kJ/mol (basis unstated) | 7 | 0.05 | 14 (unknown, calibrated) |  |  |  | 14 |
| -46.39 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -44.8 | kJ/mol (basis unstated) |  | 0.05 | 15.6 (model_calculated, calibrated) |  |  |  | 15.6 |
| -43.338 | kJ/mol (basis unstated) |  | 5.000e-4 | 15.6 (model_calculated, calibrated) |  |  |  | 15.6 |
| -43.2 | per mol-atom |  | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -43.2 | per mol-atom |  | 0.05 | 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 |  | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -42.38 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -42.3 | per mol-atom |  | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -42 | per mol-atom |  | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom |  |  |  | unit 'per mol-atom' not convertible to kJ/mol-atom |
| -41.7 | kJ/mol (basis unstated) |  | 0.05 | 15.6 (model_calculated, calibrated) |  |  |  | 15.6 |
| -40.6 | kJ/mol (basis unstated) |  | 0.05 | 15.6 (model_calculated, calibrated) |  |  |  | 15.6 |
| -43.45 | kJ/mol (basis unstated) |  | 0.005 | 15.72 (dft, calibrated) |  |  |  | 15.72 |

## 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 AlNi3

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaadvt | -41.884 | -0.434095 | Pm-3m | 0 | 0 | no |
| OQMD | oqmd-17890 | -42.323 | -0.438648 | Pm-3m | -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. Ibrahim Ansara, Nathalie Dupin, Hans Leo Lukas, Bo Sundman, Thermodynamic assessment of the Al-Ni system, Journal of Alloys and Compounds 247, 20-30 (1997). [doi:10.1016/s0925-8388(96)02652-7](https://doi.org/10.1016/s0925-8388%2896%2902652-7)
2. Xuan L. Liu, Greta Lindwall, Thomas Gheno, Zi-Kui Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni, Calphad 52, 125-142 (2016). [doi:10.1016/j.calphad.2015.12.007](https://doi.org/10.1016/j.calphad.2015.12.007)
3. W. Huang, Y.A. Chang, A thermodynamic analysis of the NiAl system, Intermetallics 6, 487-498 (1998). [doi:10.1016/s0966-9795(97)00099-x](https://doi.org/10.1016/s0966-9795%2897%2900099-x)
4. Wei Yang, Peisheng Wang, Xiaozhong Huang, Shuyan Zhang, Thermodynamic analysis of the Al–Ni system, Intermetallics 149, 107647 (2022). [doi:10.1016/j.intermet.2022.107647](https://doi.org/10.1016/j.intermet.2022.107647)

## 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/).