# AlLi3: enthalpy of formation > Enthalpy of formation of AlLi3: 9 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/AlLi3.html · Markdown: https://data.orchid-project.org/compounds/AlLi3.md 9 accepted literature formation-enthalpy value(s) (model 4, DFT 5); Materials Project -7.688 kJ/mol-atom (mp-aaacdnpk); OQMD -8.815 kJ/mol-atom (oqmd-309145). Systems: [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) ## Literature values Table: Enthalpy of formation of AlLi3 reported in the literature (9) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -10.5 kJ/mol-atom | AlLi3(D03) | | model | | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020 | Table 4, p. 7, row 168; `ORC-LDJLE4M2UK.c134d4` | | | -10.5 kJ/mol-atom | AlLi3(D03) | | 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 171; `ORC-S4TDZMCDYP.b3800e` | | | -5 kJ/mol-atom | AlLi3(L12) | | 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 167; `ORC-CAMTE2JJTT.e5208b` | | | -5 kJ/mol-atom | AlLi3(L12) | | model | | [Al–Li](https://data.orchid-project.org/systems/AL-LI.html) | [1] Long 2020 | Table 4, p. 7, row 163; `ORC-FJ2HAIFXHU.b2ce18` | | | -10.9 kJ/mol-atom | AlLi3(D03) | | 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 169; `ORC-NMYMDA337N.f4e697` | | | -10.2 kJ/mol-atom | AlLi3(D03) | | 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 170; `ORC-7MFUNDJ7HW.01b7f0` | | | -6.5 kJ/mol-atom | AlLi3(L12) | | 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 164; `ORC-N62ATWI4NE.1ff2fb` | | | -5 kJ/mol-atom | AlLi3(L12) | | 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 165; `ORC-UC6DXOOHZW.23c988` | | | -2.3 kJ/mol-atom | AlLi3(L12) | | 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 166; `ORC-73YU4NVCO3.6b4117` | | ### 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 AlLi3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -10.5 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -10.5 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -5 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -5 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -10.9 | kJ/mol-atom | | 0.05 | 8.395 (dft, calibrated) | | | | 8.395 | | -10.2 | kJ/mol-atom | | 0.05 | 8.395 (dft, calibrated) | | | | 8.395 | | -6.5 | kJ/mol-atom | | 0.05 | 8.395 (dft, calibrated) | | | | 8.395 | | -5 | kJ/mol-atom | | 0.05 | 8.395 (dft, calibrated) | | | | 8.395 | | -2.3 | 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 AlLi3 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaacdnpk | -7.688 | -0.079682 | I4/mmm | 4.1011 | 0.0425 | yes | | OQMD | oqmd-309145 | -8.815 | -0.091361 | Fm-3m | 3.7064 | 0.0384 | yes | | OQMD | oqmd-349593 | -4.548 | -0.047136 | Pm-3m | 7.9734 | 0.0826 | 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=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).