Ba–Fe system

0 accepted literature values from 0 paper(s); 1 calculated phase diagram(s).

Data: interactive phase diagram · phases (4) · papers (bibliography) · Markdown

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
BaFe-19Hal.tdb	B. Hallstedt, unpublished, 2019.	`87597e2245e6d340e7f34b973e99fc660918eefffc87dc993db96dc031c13466`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
BaFe-19Hal.tdb	1810.95	LIQUID#2 (x(Fe) 0.001) + LIQUID (x(Fe) 1) + BCC_A2 (x(Fe) 1)
BaFe-19Hal.tdb	1810.95	LIQUID#2 (x(Fe) 0.001) + LIQUID (x(Fe) 1) + BCC_A2 (x(Fe) 1)
BaFe-19Hal.tdb	1810.95	LIQUID#2 (x(Fe) 0.001) + BCC_A2 (x(Fe) 1) + LIQUID (x(Fe) 1)
BaFe-19Hal.tdb	1667.47	LIQUID (x(Fe) 5.100e-4) + BCC_A2 (x(Fe) 1) + FCC_A1 (x(Fe) 1)
BaFe-19Hal.tdb	1667.47	LIQUID (x(Fe) 5.100e-4) + FCC_A1 (x(Fe) 1) + BCC_A2 (x(Fe) 1)
BaFe-19Hal.tdb	1184.81	LIQUID (x(Fe) 2.000e-5) + BCC_A2 (x(Fe) 1) + FCC_A1 (x(Fe) 1)
BaFe-19Hal.tdb	1184.81	LIQUID (x(Fe) 2.000e-5) + FCC_A1 (x(Fe) 1) + BCC_A2 (x(Fe) 1)
BaFe-19Hal.tdb	1000	LIQUID (x(Fe) 0) + BCC_A2#2 (x(Fe) 0) + BCC_A2 (x(Fe) 1)
BaFe-19Hal.tdb	1000	LIQUID (x(Fe) 0) + BCC_A2#2 (x(Fe) 0) + BCC_A2 (x(Fe) 1)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Please cite

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 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); the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work). 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_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}
}