# Al3Zr5: enthalpy of formation

> Enthalpy of formation of Al3Zr5: 30 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al3Zr5.html · Markdown: https://data.orchid-project.org/compounds/Al3Zr5.md

30 accepted literature formation-enthalpy value(s) (experimental 4, model 22, DFT 4); experimental median -43.5 kJ/mol-atom (n = 4); Materials Project -36.102 kJ/mol-atom (mp-aaaaaytg); OQMD -36.236 kJ/mol-atom (oqmd-10625).

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

## Literature values

Table: Enthalpy of formation of Al3Zr5 reported in the literature (30)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -48 kJ/mol-atom | Zr5Al3 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] T 2001; _cites Kematick 1984_ | Table 2, p. 2, row 5; `ORC-27JIQZQIFF` |  |
| -48 kJ/mol-atom ± 4 | Al3Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 4, p. 7, row 94; `ORC-DHALTRJIC3.650203` |  |
| -39 kJ/mol-atom | Al3Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 2, p. 4, row 92; `ORC-DRR3DEBB47` |  |
| -38.99 kJ/mol-atom | Al3Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986; _cites ref. 36_ | Table 2, p. 5, row 13; `ORC-BJFOQ5S75P.482bb5` |  |
| -51.5 kJ/mol-atom | Al3Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 2, p. 4, row 95; `ORC-6PIDBK3M5O` |  |
| -51.5 kJ/mol-atom | Zr5Al3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] T 2001 | Table 2, p. 2, row 7; `ORC-P2OLNCAL36` |  |
| -51.484 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 4, p. 7, row 98; `ORC-WFFKV2XPRJ.16a40e` |  |
| -47.803 kJ/mol-atom | Al3Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020 | Table 4, p. 7, row 89; `ORC-6HFCG2KNLJ.9b9526` |  |
| -39.973 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Tamim 2018_ [doi](https://doi.org/10.1007/s10973-017-6635-3) | Table 4, p. 7, row 100; `ORC-NCTZV472MJ.aff5e9` |  |
| -39.806 kJ/mol-atom | Al3Zr5 | 1 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986 | Table 4, p. 8, row 14; `ORC-UMS7MGYYH3.07828e` |  |
| -39.806 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Saunders 1986_ [doi](https://doi.org/10.1179/mst.1986.2.6.520) | Table 4, p. 7, row 95; `ORC-YSFZOUUZN4.7cdd70` |  |
| -39 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 4, p. 7, row 97; `ORC-3GH5CWZQSO.0d09c0` |  |
| -39 kJ/mol-atom | Al3Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 2, p. 4, row 93; `ORC-MG6BR2Z7HZ` |  |
| -37.6 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 2, p. 4, row 97; `ORC-5I4AOEGCDZ` |  |
| -37.11 kJ/mol-atom | Al3Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986 | Table 2, p. 5, row 14; `ORC-ILUDYTKQHS.76ccf9` |  |
| -36.611 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Fischer 2015_ [doi](https://doi.org/10.1007/s11669-015-0398-y) | Table 4, p. 7, row 99; `ORC-K7V5GRZYRS.4c2d9a` |  |
| -36.56 kJ/mol-atom | Al3Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015 | Table 2, p. 4, row 96; `ORC-KQHBKJVI4O` |  |
| -36.54 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Mihalkovic 2011_ | Table 2, p. 4, row 99; `ORC-4BFC6YDDLL` |  |
| -36.28 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Saal 2013_ [doi](https://doi.org/10.1007/s11837-013-0755-4) | Table 2, p. 4, row 102; `ORC-5HO47BXXZ4` |  |
| -36.25 kJ/mol-atom | Al3Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Saunders 1989_ | Table 2, p. 4, row 94; `ORC-45VWFNF3JV` |  |
| -36.248 kJ/mol-atom | Al3Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Saunders 1989_ | Table 4, p. 7, row 96; `ORC-4RN3IQGJXY.4e46d5` |  |
| -36.2 kJ/mol-atom | Zr5Al3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] T 2001; _cites Saunders 1989_ | Table 2, p. 2, row 6; `ORC-S57VAQDPVB` |  |
| -36.02 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 2, p. 4, row 100; `ORC-Y7OOWJY67V` |  |
| -35.94 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Colinet 2013_ [doi](https://doi.org/10.1016/j.jssc.2013.07.017) | Table 2, p. 4, row 101; `ORC-MRIZIQR3EU` |  |
| -35.3 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 2, p. 4, row 103; `ORC-SYAYJ3GVMW` |  |
| -33.28 kJ/mol-atom | Al3Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Fischer 2015; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 2, p. 4, row 98; `ORC-XDPBHGL5R7` |  |
| -37.599 kJ/mol-atom | Al3Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 4, p. 7, row 92; `ORC-TYAD2ZKN7G.7f9e67` |  |
| -36.02 kJ/mol-atom | Al3Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 4, p. 7, row 91; `ORC-QW3OQRMRCJ.e92ed3` |  |
| -35.308 kJ/mol-atom | Al3Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Duan 2013_ | Table 4, p. 7, row 90; `ORC-TBKHTSGXK7.dbb492` |  |
| -33.283 kJ/mol-atom | Al3Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Long 2020; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 4, p. 7, row 93; `ORC-OFWHXLITSW.14d2a6` |  |

### 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 Al3Zr5

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -48 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -48 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4 |
| -39 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -38.99 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -51.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.484 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -47.803 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.973 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.806 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.806 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.11 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.611 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.56 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.54 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.28 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.25 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.248 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.2 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.02 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -35.94 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -35.3 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -33.28 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.599 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -36.02 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -35.308 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -33.283 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |

## 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 Al3Zr5

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaaytg | -36.102 | -0.374173 | I4/mcm | 3.7342 | 0.0387 | no |
| OQMD | oqmd-10625 | -36.236 | -0.375559 | I4/mcm | 3.5181 | 0.0365 | 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. T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). [doi:10.1007/s12385-001-0072-4](https://doi.org/10.1007/s12385-001-0072-4)
2. Zhaohui Long, Dongyu Cui, Hongxing Hu, Zhi Li, Fucheng Yin, Touwen Fan, Thermodynamic Modeling of the Al-Li-Zr Ternary System, J. Phase Equilib. Diffus. 41, 623-641 (2020). [doi:10.1007/s11669-020-00827-z](https://doi.org/10.1007/s11669-020-00827-z)
3. Evelyne Fischer, Catherine Colinet, An Updated Thermodynamic Modeling of the Al-Zr System, J. Phase Equilib. Diffus. 36, 404-413 (2015). [doi:10.1007/s11669-015-0398-y](https://doi.org/10.1007/s11669-015-0398-y)
4. N. Saunders, V. G. Rivlin, Thermodynamic characterization of Al–Cr, Al–Zr, and Al–Cr–Zr alloy systems, Materials Science and Technology 2, 520-527 (1986). [doi:10.1179/mst.1986.2.6.520](https://doi.org/10.1179/mst.1986.2.6.520)

## 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/).