Ba–Ga system

16 accepted literature values from 1 paper(s) (experimental 5, DFT 8, unspecified 3); 1 calculated phase diagram(s).

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (10) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	5
DFT	8
unspecified	3

Accepted values by property group
Property group	Values
formation	3
crystal structure	13

Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Assessments with a calculated phase diagram
TDB file	Assessment	SHA-256	Links
BaGa-13Li.tdb	X. Li, K. Cheng, X. Yuan, D. Zhao, J. Xin, W. Wang, C. Zhang, Y. Du, Calphad, 43, 52-60(2013). doi:10.1016/j.calphad.2013.09.002	`b2225c3190b4435f626f152baae1264f02f4c30437a3e4ad9384a4a902b2dcc7`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
BaGa-13Li.tdb	1153.55	LIQUID (x(Ga) 0.65661) + BAGA2_C32 (x(Ga) 0.66667) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	1153.54	LIQUID (x(Ga) 0.65639) + BAGA2_C32 (x(Ga) 0.66667) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	1153.54	LIQUID (x(Ga) 0.65642) + BAGA2_C32 (x(Ga) 0.66667) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	999.99	BCC_A2 (x(Ga) 0) + LIQUID (x(Ga) 0) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	999.99	BCC_A2 (x(Ga) 0) + LIQUID (x(Ga) 0) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	999.99	BCC_A2 (x(Ga) 0) + LIQUID (x(Ga) 0) + BAGA4_D13 (x(Ga) 0.8)
BaGa-13Li.tdb	859.7	LIQUID (x(Ga) 0.44357) + BA5GA6 (x(Ga) 0.54545) + BAGA2_C32 (x(Ga) 0.66667)
BaGa-13Li.tdb	859.7	LIQUID (x(Ga) 0.44354) + BA5GA6 (x(Ga) 0.54545) + BAGA2_C32 (x(Ga) 0.66667)
BaGa-13Li.tdb	859.7	LIQUID (x(Ga) 0.44375) + BA5GA6 (x(Ga) 0.54545) + BAGA2_C32 (x(Ga) 0.66667)
BaGa-13Li.tdb	830.03	LIQUID (x(Ga) 0.41637) + BA8GA7 (x(Ga) 0.46667) + BA5GA6 (x(Ga) 0.54545)
BaGa-13Li.tdb	830.03	LIQUID (x(Ga) 0.41622) + BA8GA7 (x(Ga) 0.46667) + BA5GA6 (x(Ga) 0.54545)
BaGa-13Li.tdb	730.01	BCC_A2 (x(Ga) 0) + BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.20579)
BaGa-13Li.tdb	730.01	BCC_A2 (x(Ga) 0) + BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.20584)
BaGa-13Li.tdb	730.01	BCC_A2 (x(Ga) 0) + BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.2057)
BaGa-13Li.tdb	730.01	BCC_A2 (x(Ga) 0) + BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.20562)
BaGa-13Li.tdb	684.84	BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.25144) + BA8GA7 (x(Ga) 0.46667)
BaGa-13Li.tdb	684.84	BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.25171) + BA8GA7 (x(Ga) 0.46667)
BaGa-13Li.tdb	684.84	BA10GA (x(Ga) 0.09091) + LIQUID (x(Ga) 0.25113) + BA8GA7 (x(Ga) 0.46667)
BaGa-13Li.tdb	302.91	BAGA4_D13 (x(Ga) 0.8) + ORTHORHOMBIC_A11 (x(Ga) 1) + LIQUID (x(Ga) 1)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Ba–Ga system (3)
Phase	Value	Class	Source	Location
Ba8Ga7	-34.939 kJ/mol-atom	DFT	[1] Li 2013	Table 2, p. 3, row 16 report
BaGa2	-44.588 kJ/mol-atom	DFT	[1] Li 2013	Table 2, p. 3, row 17 report
BaGa4	-42.135 kJ/mol-atom	DFT	[1] Li 2013	Table 2, p. 3, row 18 report

Other properties

Crystal structure (13)

Crystal structure, Ba–Ga system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	13.081 Å	0	Ba8Ga7 alloy: Ba 0.533333, Ga 0.466667	DFT	[1] Li 2013	Table 1, p. 2, row 22 report
Lattice a	4.475 Å	0	BaGa2 alloy: Ba 0.333333, Ga 0.666667	DFT	[1] Li 2013	Table 1, p. 2, row 24 report
Lattice a	4.641 Å	0	BaGa4 alloy: Ba 0.2, Ga 0.8	DFT	[1] Li 2013	Table 1, p. 2, row 26 report
Lattice a	20.521 Å	298.15	Ba10Ga alloy: Ba 0.909091, Ga 0.090909	experimental	[1] Li 2013 cites Fornasini 1979	Table 1, p. 2, row 20 report
Lattice a	7.771 Å	298.15	Ba5Ga6 alloy: Ba 0.454545, Ga 0.545455	experimental	[1] Li 2013 cites Fornasini 1994 doi	Table 1, p. 2, row 27 report
Lattice a	12.99 Å	298.15	Ba8Ga7 alloy: Ba 0.533333, Ga 0.466667	unspecified	[1] Li 2013 cites Fornasini 1983	Table 1, p. 2, row 21 report
Lattice a	4.429 Å	298.15	BaGa2 alloy: Ba 0.333333, Ga 0.666667	experimental	[1] Li 2013 cites Bruzzone 1966	Table 1, p. 2, row 23 report
Lattice a	4.566 Å	298.15	BaGa4 alloy: Ba 0.2, Ga 0.8	unspecified	[1] Li 2013 cites Bruzzone 1966	Table 1, p. 2, row 25 report
Lattice c	5.145 Å	0	BaGa2 alloy: Ba 0.333333, Ga 0.666667	DFT	[1] Li 2013	Table 1, p. 2, row 24 report
Lattice c	10.833 Å	0	BaGa4 alloy: Ba 0.2, Ga 0.8	DFT	[1] Li 2013	Table 1, p. 2, row 26 report
Lattice c	14.376 Å	298.15	Ba5Ga6 alloy: Ba 0.454545, Ga 0.545455	experimental	[1] Li 2013 cites Fornasini 1994 doi	Table 1, p. 2, row 27 report
Lattice c	5.076 Å	298.15	BaGa2 alloy: Ba 0.333333, Ga 0.666667	experimental	[1] Li 2013 cites Bruzzone 1966	Table 1, p. 2, row 23 report
Lattice c	10.778 Å	298.15	BaGa4 alloy: Ba 0.2, Ga 0.8	unspecified	[1] Li 2013 cites Bruzzone 1966	Table 1, p. 2, row 25 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

Xi Li, Kaiming Cheng, Xiaoming Yuan, Dongdong Zhao, Jinghua Xin, Weiwei Wang et al., Thermodynamic assessment of the Ga–X (X=B, Ca, Sr, Ba) systems supported by first-principles calculations, Calphad 43, 52-60 (2013). doi:10.1016/j.calphad.2013.09.002

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-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735859
R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735891
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); 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; 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). 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_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@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}
}