# Ni3Zr: enthalpy of formation

> Enthalpy of formation of Ni3Zr: 7 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Ni3Zr.html · Markdown: https://data.orchid-project.org/compounds/Ni3Zr.md

7 accepted literature formation-enthalpy value(s) (model 4, DFT 3); Materials Project -44.234 kJ/mol-atom (mp-aaaaaasr); OQMD -44.887 kJ/mol-atom (oqmd-17867).

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

## Literature values

Table: Enthalpy of formation of Ni3Zr reported in the literature (7)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -49.841 kJ/mol-atom | Ni3Zr |  | model |  | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020 | Table 6, p. 7, row 26; `ORC-4NKKPWN3P5` |  |
| -49 kJ/mol-atom | Ni3Zr |  | model | empirical | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020; _cites Colinet 1985_ [doi](https://doi.org/10.1016/0364-5916%2885%2990032-x) | Table 6, p. 7, row 21; `ORC-Z5NYQI7MSF` |  |
| -39.635 kJ/mol-atom | Ni3Zr |  | model | empirical | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020; _cites Zhang 2007_ [doi](https://doi.org/10.1016/j.cplett.2007.06.031) | Table 6, p. 7, row 22; `ORC-YXJABFTAWI` |  |
| -39.247 kJ/mol-atom | Ni3Zr |  | model |  | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020 | Table 6, p. 7, row 27; `ORC-WRGRFW3UT2` |  |
| -49.486 kJ/mol-atom | Ni3Zr |  | DFT | DFT | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020; _cites Du 2014_ [doi](https://doi.org/10.1016/j.intermet.2014.05.021) | Table 6, p. 7, row 25; `ORC-IQDGXNPUVC` |  |
| -44.866 kJ/mol-atom | Ni3Zr |  | DFT | DFT | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020; _cites Kirklin_ | Table 6, p. 7, row 23; `ORC-KGIVYCHB6R` |  |
| -44.384 kJ/mol-atom | Ni3Zr |  | DFT | DFT | [Ni–Zr](https://data.orchid-project.org/systems/NI-ZR.html) | [1] Jana 2020; _cites Hennig 2005_ [doi](https://doi.org/10.1103/physrevb.71.144103) | Table 6, p. 7, row 24; `ORC-6UF2BIWHBG` |  |

### 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 Ni3Zr

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -49.841 | kJ/mol-atom |  | 5.000e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49 | kJ/mol-atom |  | 5.000e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.635 | kJ/mol-atom |  | 5.000e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.247 | kJ/mol-atom |  | 5.000e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.486 | kJ/mol-atom |  | 5.000e-5 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -44.866 | kJ/mol-atom |  | 5.000e-5 | 3.929 (dft, calibrated) |  |  |  | 3.929 |
| -44.384 | kJ/mol-atom |  | 5.000e-5 | 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 Ni3Zr

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaaasr | -44.234 | -0.458456 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-17867 | -44.887 | -0.46522 | P63/mmc | 0.1491 | 0.0015 | 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. Asmita Jana, Soumya Sridar, Suzana G. Fries, Thomas Hammerschmidt, K.C. Hari Kumar, Thermodynamic modelling of the Ni–Zr system, Intermetallics 116, 106640 (2020). [doi:10.1016/j.intermet.2019.106640](https://doi.org/10.1016/j.intermet.2019.106640)

## 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/).