# ZrH2: enthalpy of formation

> Enthalpy of formation of ZrH2: 6 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/ZrH2.html · Markdown: https://data.orchid-project.org/compounds/ZrH2.md

6 accepted literature formation-enthalpy value(s) (model 4, DFT 2); Materials Project -64.62 kJ/mol-atom (mp-aaaabjyc); OQMD -53.846 kJ/mol-atom (oqmd-18857).

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

## Literature values

Table: Enthalpy of formation of ZrH2 reported in the literature (6)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -56.83 kJ/mol-atom | δ-ZrH2 |  | model |  | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [1] Zhong 2012; _cites Dupin 1999_ [doi](https://doi.org/10.1016/s0022-3115%2899%2900125-7) | Table 3, p. 2, row 4; `ORC-BDQIZ33WUN.1f06ca` |  |
| -56.07 kJ/mol-atom | ε-ZrH2 |  | model |  | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [1] Zhong 2012; _cites Dupin 1999_ [doi](https://doi.org/10.1016/s0022-3115%2899%2900125-7) | Table 3, p. 2, row 2; `ORC-PY3JZ4K46I.4ace32` |  |
| -54.88 kJ/mol (basis unstated) | ε-ZrH2 |  | model |  | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [2] Ukita 2007 | Table 2, p. 5, row 6; `ORC-MNJYYK3LRZ.47c537` |  |
| -54 kJ/mol (basis unstated) | δ-ZrH2 |  | model |  | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [2] Ukita 2007 | Table 2, p. 5, row 5; `ORC-HHIENXB34Z.0c26a1` |  |
| -55.72 kJ/mol-atom | ε-ZrH2 | 0 | DFT | first-principles calculation | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [1] Zhong 2012 | Table 3, p. 2, row 3; `ORC-7QYEKFSJNB.3dc60f` |  |
| -54.76 kJ/mol-atom | δ-ZrH2 | 0 | DFT | first-principles calculation | [H–Zr](https://data.orchid-project.org/systems/H-ZR.html) | [1] Zhong 2012 | Table 3, p. 2, row 5; `ORC-36JRTTLT2M.c91987` |  |

### 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 ZrH2

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -56.83 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -56.07 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -54.88 | kJ/mol (basis unstated) |  | 5.000e-4 | 11.7 (model_calculated, calibrated) |  |  |  | 11.7 |
| -54 | kJ/mol (basis unstated) |  | 5.000e-4 | 11.7 (model_calculated, calibrated) |  |  |  | 11.7 |
| -55.72 | kJ/mol-atom |  | 0.005 | 9.966 (dft, calibrated) |  |  |  | 9.966 |
| -54.76 | kJ/mol-atom |  | 0.005 | 9.966 (dft, calibrated) |  |  |  | 9.966 |

## 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 ZrH2

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaabjyc | -64.62 | -0.669744 | I4/mmm | 0 | 0 | no |
| OQMD | oqmd-18857 | -53.846 | -0.558076 | I4/mmm | 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. Yu Zhong, Digby D. Macdonald, Thermodynamics of the Zr–H binary system related to nuclear fuel sheathing and pressure tube hydriding, Journal of Nuclear Materials 423, 87-92 (2012). [doi:10.1016/j.jnucmat.2012.01.016](https://doi.org/10.1016/j.jnucmat.2012.01.016)
2. Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ti-H and Zr-H Binary Phase Diagrams, J. Japan Inst. Metals 71, 721-729 (2007). [doi:10.2320/jinstmet.71.721](https://doi.org/10.2320/jinstmet.71.721)

## 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/).