Al13Ba7: enthalpy of formation

6 accepted literature formation-enthalpy value(s) (experimental 2, model 3, DFT 1); experimental median -45.93 kJ/mol-atom (n = 2); Materials Project -20.981 kJ/mol-atom (mp-aaaaacxc); OQMD -20.651 kJ/mol-atom (oqmd-10392).

Systems: Al–Ba

Literature values

Enthalpy of formation of Al13Ba7 reported in the literature (6)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-45.93 kJ/mol-atom	Al13Ba7	298.15	experimental		Al–Ba	[1] Azza 2017 cites Srikanth 1991 doi	Table 4, p. 6, row 5 report
-45.93 kJ/mol-atom	Al13Ba7	298.15	experimental	Vapor pressure	Al–Ba	[2] Benhafid 2019 cites Srikanth 1991 doi	Table 3, p. 4, row 11 report
-53.874 kJ/mol-atom	Al13Ba7		model	CALPHAD	Al–Ba	[2] Benhafid 2019 cites Bao 2016 doi	Table 3, p. 4, row 12 report
-51.72 kJ/mol-atom	Al13Ba7		model		Al–Ba	[1] Azza 2017	Table 4, p. 6, row 6 report
-23.896 kJ/mol-atom	Al13Ba7		model	CALPHAD	Al–Ba	[2] Benhafid 2019	Table 3, p. 4, row 10 report
-21.795 kJ/mol-atom	Al13Ba7	0	DFT	Ab-initio	Al–Ba	[2] Benhafid 2019	Table 3, p. 4, row 9 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 Al13Ba7
Value	Unit	Reading	Method (class, basis)	Effective
-45.93	kJ/mol-atom	0.005	3.5 (unknown, calibrated)	3.5
-45.93	kJ/mol-atom	0.005	4.2 (kems_vapour, calibrated)	4.2
-53.874	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-51.72	kJ/mol-atom	0.005	3.9 (model_calculated, calibrated)	3.9
-23.896	kJ/mol-atom	5.000e-4	3.9 (model_calculated, calibrated)	3.9
-21.795	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 Al13Ba7
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaacxc	-20.981	-0.217451	P-3m1	2.3938	0.0248	no
OQMD	oqmd-10392	-20.651	-0.214029	P-3m1	2.0448	0.0212	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

H. Azza, N. Selhaoui, K. Achgar, Thermodynamic description of the aluminum-barium phase diagram, Eur. Phys. J. Spec. Top. 226, 1143-1150 (2017). doi:10.1140/epjst/e2016-60183-4
R. Benhafid, A. Belgacem Bouzida, Y. Djaballah, A. Candan, A. İyigör, G. Uğur, Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations, J. Phase Equilib. Diffus. 40, 195-205 (2019). doi:10.1007/s11669-019-00714-2

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}
}