# Al3Ni: enthalpy of formation

> Enthalpy of formation of Al3Ni: 13 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al3Ni.html · Markdown: https://data.orchid-project.org/compounds/Al3Ni.md

13 accepted literature formation-enthalpy value(s) (experimental 4, model 8, DFT 1); experimental median -38.5 kJ/mol-atom (n = 3); Materials Project -39.068 kJ/mol-atom (mp-aaabjkld); OQMD -39.608 kJ/mol-atom (oqmd-10517).

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 Al3Ni reported in the literature (13)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -43.2 unspecified ± 1.1 | Al3Ni | 1073 | experimental | direct reaction calorimetry | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Chrifi-Alaoui 2004_ [doi](https://doi.org/10.1016/s0925-8388%2803%2900493-6) | p. 4; `ORC-G5IDBHNJUQ` | “The enthalpy of formation of the Al3 Ni phase has recently been determined by Chrifi-Alaoui et al. using direct reaction calorimetry \[16\]. It was reported to be -43.2 ± 1.1 kJ/mol-atoms relative to fcc Al and fcc Ni at 1073 K, by adopting the heat content of pure elements from Barin and Platzki \[17\].” |
| -41 kJ/mol-atom | Al3Ni | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Chrifi-Alaoui 2004_ [doi](https://doi.org/10.1016/s0925-8388%2803%2900493-6) | Table 1, p. 4, row 1; `ORC-43MKXK7KYX` |  |
| -38.5 kJ/mol-atom | Al3Ni | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Oelsen 1937_ | Table 1, p. 4, row 2; `ORC-SAPSRXAR5G` |  |
| -37.7 kJ/mol-atom | Al3Ni | 298.15 | experimental |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Kubaschewski 1958_ [doi](https://doi.org/10.1039/tf9585400814) | Table 1, p. 4, row 3; `ORC-XC6DYN3A4N` |  |
| -69.8016 kJ/mol (basis unstated) | Al0.75Ni0.25 | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [2] Ansara 1988 | Table 1, p. 5, row 9; `ORC-GTMRAZEGO6` |  |
| -48 kJ/mol-atom | Al3Ni | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Dupin 2001_ [doi](https://doi.org/10.1016/s0364-5916%2801%2900049-9) | Table 1, p. 4, row 6; `ORC-EC4PV4FDCS` |  |
| -42.1 kJ/mol-atom | Al3Ni | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Shi 2009_ [doi](https://doi.org/10.1016/j.jssc.2009.07.026) | Table 1, p. 4, row 5; `ORC-D7SBFXQJ57` |  |
| -40.7 kJ/mol-atom | Al3Ni | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011 | Table 1, p. 4, row 7; `ORC-GDSJAJPYXA` |  |
| -39.6 kJ/mol-atom | Al3Ni | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [1] Chen 2011; _cites Wang 2009_ | Table 1, p. 4, row 4; `ORC-S4DM37PJNY` |  |
| -37.656 kJ/mol (basis unstated) | Al0.75Ni0.25 | 298.15 | model |  | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [2] Ansara 1988; _cites Hultgren 1973_ | Table 1, p. 5, row 10; `ORC-7FIH4WZZ6H` |  |
| -22.9 kJ/mol-atom | γ'-L12 | 298.15 | model |  | [Al–Co–Cr–Ni](https://data.orchid-project.org/systems/AL-CO-CR-NI.html) | [3] Liu 2016; _cites ref. 86_ | Table 4, p. 38, row 19; `ORC-UAJQ6SM4CJ.891017` |  |
| -21.6 kJ/mol (basis unstated) | L12-Al3Ni |  | model | CALPHAD | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [4] Yang 2022 | Table 3, p. 5, row 1; `ORC-TBJ5X5DFVS` |  |
| -21.919 kJ/mol (basis unstated) | L12-Al3Ni |  | DFT | DFT (OQMD) | [Al–Ni](https://data.orchid-project.org/systems/AL-NI.html) | [4] Yang 2022 | Table 3, p. 5, row 2; `ORC-NDLWOFTDFI` |  |

### 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 Al3Ni

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -43.2 | unspecified | 1.1 | 0.05 | unit 'unspecified' not convertible to kJ/mol-atom |  |  |  | 1.1 |
| -41 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -38.5 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -37.7 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -69.8016 | kJ/mol (basis unstated) |  | 5.000e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -48 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -42.1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.7 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.656 | kJ/mol (basis unstated) |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -22.9 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -21.6 | kJ/mol (basis unstated) |  | 0.05 | 15.6 (model_calculated, calibrated) |  |  |  | 15.6 |
| -21.919 | kJ/mol (basis unstated) |  | 5.000e-4 | 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 Al3Ni

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaabjkld | -39.068 | -0.404916 | Pnma | 0 | 0 | no |
| OQMD | oqmd-10517 | -39.608 | -0.410514 | Pnma | 0 | 0 | no |
| OQMD | oqmd-344444 | -21.441 | -0.222218 | Pm-3m | 18.1678 | 0.1883 | 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. H.-L. Chen, E. Doernberg, P. Svoboda, R. Schmid-Fetzer, Thermodynamics of the Al3Ni phase and revision of the Al–Ni system, Thermochimica Acta 512, 189-195 (2011). [doi:10.1016/j.tca.2010.10.005](https://doi.org/10.1016/j.tca.2010.10.005)
2. I. Ansara, B. Sundman, P. Willemin, Thermodynamic modeling of ordered phases in the NiAl system, Acta Metallurgica 36, 977-982 (1988). [doi:10.1016/0001-6160(88)90152-6](https://doi.org/10.1016/0001-6160%2888%2990152-6)
3. 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)
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/).