AlTi3: enthalpy of formation

6 accepted literature formation-enthalpy value(s) (model 4, DFT 2); Materials Project -26.934 kJ/mol-atom (mp-aaaaacsd); OQMD -31.691 kJ/mol-atom (oqmd-10598).

Systems: Al–Ti

Literature values

Enthalpy of formation of AlTi3 reported in the literature (6)
Value	Phase as printed	Class	Method	System	Source	Location
-27.395 kJ/mol-atom	Ti3Al	model		Al–Ti	[1] Liang 2024	Table 2, p. 6, row 30 report
-27.0479 kJ/mol-atom	Ti3Al	model		Al–Ti	[1] Liang 2024 cites Witusiewicz 2008 doi	Table 2, p. 6, row 29 report
-20.3574 kJ/mol-atom	Ti3Al	model		Al–Ti	[1] Liang 2024 cites Witusiewicz 2008 doi	Table 2, p. 6, row 32 report
30.8727 kJ/mol-atom	Ti3Al	model		Al–Ti	[1] Liang 2024	Table 2, p. 6, row 33 report
-30.8727 kJ/mol-atom	Ti3Al	DFT	DFT	Al–Ti	[1] Liang 2024 cites Curtarolo 2012 doi	Table 2, p. 6, row 31 report
-27.395 kJ/mol-atom	Ti3Al	DFT	DFT	Al–Ti	[1] Liang 2024 cites Ghosh 2005 doi	Table 2, p. 6, row 28 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, 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.

Uncertainty budget of the literature values of AlTi3
Value	Unit	Reading	Method (class, basis)	Effective
-27.395	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-27.0479	kJ/mol-atom	5.000e-7	3.9 (model_calculated, calibrated)	3.9
-20.3574	kJ/mol-atom	5.000e-7	3.9 (model_calculated, calibrated)	3.9
30.8727	kJ/mol-atom	5.000e-7	3.9 (model_calculated, calibrated)	3.9
-30.8727	kJ/mol-atom	5.000e-9	8.395 (dft, calibrated)	8.395
-27.395	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.

DFT formation energy of AlTi3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaacsd	-26.934	-0.279157	P6_3/mmc	0	0	no
OQMD	oqmd-10598	-31.691	-0.328455	P63/mmc	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 (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 (CC BY 4.0);

Sources

Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell, Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data, J. Phase Equilib. Diffus. 45, 732-756 (2024). doi:10.1007/s11669-024-01124-9

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). doi: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). doi: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). doi: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.

@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}
}