# AlLi: enthalpy of formation

> Enthalpy of formation of AlLi: 18 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

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

18 accepted literature formation-enthalpy value(s) (experimental 1, model 6, DFT 11); experimental median -20.7 kJ/mol-atom (n = 1); Materials Project -17.139 kJ/mol-atom (mp-aaaaabpb); OQMD -17.958 kJ/mol-atom (oqmd-2012).

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

## Literature values

Table: Enthalpy of formation of AlLi reported in the literature (18)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -20.7 kJ/mol-atom | AlLi (B32) | 298.15 | experimental |  | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Ga 2013_ | Table 4, p. 7, row 131; `ORC-YQCPH2UMXQ.eaa1b2` |  |
| -20 kJ/mol-atom | AlLi (B32) |  | model | CALPHAD | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Hallstedt 2007_ [doi](https://doi.org/10.3139/146.101553) | Table 4, p. 7, row 132; `ORC-LTISH4VV3X.e898af` |  |
| -20 kJ/mol-atom | AlLi (B32) |  | model |  | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020 | Table 4, p. 7, row 125; `ORC-TVPAVRDRI7.474546` |  |
| -14 kJ/mol-atom | AlLi (B2) |  | model | CALPHAD | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Hallstedt 2007_ [doi](https://doi.org/10.3139/146.101553) | Table 4, p. 7, row 137; `ORC-CU34JPNHL4.e41ca2` |  |
| -14 kJ/mol-atom | AlLi (B2) |  | model |  | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020 | Table 4, p. 7, row 133; `ORC-PBOIMMCRW4.d579c1` |  |
| -13.1 kJ/mol-atom | AlLi(L10) |  | model |  | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020 | Table 4, p. 7, row 138; `ORC-2UCYLD3PRV.f15774` |  |
| -13.1 kJ/mol-atom | AlLi(L10) |  | model | CALPHAD | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Hallstedt 2007_ [doi](https://doi.org/10.3139/146.101553) | Table 4, p. 7, row 142; `ORC-PTXRD7ZUNW.3161eb` |  |
| -23.8 kJ/mol-atom | AlLi (B32) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Arya 1994_ [doi](https://doi.org/10.1088/0953-8984/6/18/015) | Table 4, p. 7, row 129; `ORC-HBLKHWAMBH.c95cc7` |  |
| -21.9 kJ/mol-atom | AlLi (B32) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Guo 1990_ [doi](https://doi.org/10.1103/physrevb.42.10912) | Table 4, p. 7, row 128; `ORC-RTFTIK56P4.4ce17d` |  |
| -21.8 kJ/mol-atom | AlLi (B32) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Yao 1971_ [doi](https://doi.org/10.1149/1.2408242) | Table 4, p. 7, row 126; `ORC-EXFDUPW5V4.808d8e` |  |
| -20.7 kJ/mol-atom | AlLi (B32) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Sluiter 1996_ [doi](https://doi.org/10.1103/physrevb.53.6137) | Table 4, p. 7, row 130; `ORC-X22E4KDUDC.80ee67` |  |
| -20.3 kJ/mol-atom | AlLi (B32) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Christensen 1985_ [doi](https://doi.org/10.1103/physrevb.32.207) | Table 4, p. 7, row 127; `ORC-2VDV3OES3L.73426f` |  |
| -13.8 kJ/mol-atom | AlLi (B2) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Sluiter 1996_ [doi](https://doi.org/10.1103/physrevb.53.6137) | Table 4, p. 7, row 136; `ORC-Y25LT7RFCH.e6e4f0` |  |
| -13.7 kJ/mol-atom | AlLi (B2) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Guo 1990_ [doi](https://doi.org/10.1103/physrevb.42.10912) | Table 4, p. 7, row 135; `ORC-BVIPM22DTA.f12f07` |  |
| -13.7 kJ/mol-atom | AlLi(L10) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Guo 1990_ [doi](https://doi.org/10.1103/physrevb.42.10912) | Table 4, p. 7, row 139; `ORC-HAFPGASCAW.f7c8b7` |  |
| -11.9 kJ/mol-atom | AlLi(L10) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Arya 1994_ [doi](https://doi.org/10.1088/0953-8984/6/18/015) | Table 4, p. 7, row 140; `ORC-SKUTHOCACS.5ea5a7` |  |
| -9.5 kJ/mol-atom | AlLi(L10) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Sluiter 1996_ [doi](https://doi.org/10.1103/physrevb.53.6137) | Table 4, p. 7, row 141; `ORC-KPI2O4T3PW.726ee6` |  |
| 6.1 kJ/mol-atom | AlLi (B2) |  | DFT | Ab-initio | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020; _cites Christensen 1985_ [doi](https://doi.org/10.1103/physrevb.32.207) | Table 4, p. 7, row 134; `ORC-5CCJXCXDVG.4cfeb2` |  |

### 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 AlLi

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -20.7 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -20 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -20 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -14 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -14 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -13.1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -13.1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -23.8 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -21.9 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -21.8 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -20.7 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -20.3 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -13.8 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -13.7 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -13.7 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -11.9 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -9.5 | kJ/mol-atom |  | 0.05 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| 6.1 | kJ/mol-atom |  | 0.05 | 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 AlLi

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaabpb | -17.139 | -0.177639 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-2012 | -17.958 | -0.186123 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-307710 | -10.059 | -0.104259 | Pm-3m | 7.8987 | 0.0819 | yes |
| OQMD | oqmd-339252 | -8.258 | -0.085587 | P4/mmm | 9.7002 | 0.1005 | 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. 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)

## 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/).