Be–Zr system

24 accepted literature values from 1 paper(s) (model 15, DFT 9); 2 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
model	15
DFT	9

Accepted values by property group
Property group	Values
formation	24

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
BeZr-06Tok.tdb	T. Tokunaga, H. Ohtani, M.Hasebe, Calphad, 30, 201-8(2006). doi:10.1016/j.calphad.2005.09.007	`111f71459115d1645d4e294f99d8b919ea113a25a256e5f4ab125a54a580e8cf`	viewer · TDB · JSON
BeZr-85Sau.tdb	N. Saunders, Calphad, 9, 297-309(1985). doi:10.1016/0364-5916(85)90001-X	`eeb887c8361cfb33a72551f9994ce219ba7f548788e3628757f89a53cc2da6c5`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
BeZr-06Tok.tdb	1872.21	BE13ZR_D23 (x(Zr) 0.07143) + BE17ZR2 (x(Zr) 0.10526) + LIQUID (x(Zr) 0.2308)
BeZr-06Tok.tdb	1872.21	BE13ZR_D23 (x(Zr) 0.07143) + BE17ZR2 (x(Zr) 0.10526) + LIQUID (x(Zr) 0.23067)
BeZr-06Tok.tdb	1872.21	BE13ZR_D23 (x(Zr) 0.07143) + BE17ZR2 (x(Zr) 0.10526) + LIQUID (x(Zr) 0.23084)
BeZr-06Tok.tdb	1752.48	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.30788)
BeZr-06Tok.tdb	1752.47	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.30811)
BeZr-06Tok.tdb	1752.47	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.30821)
BeZr-06Tok.tdb	1559.96	BCC_B2 (x(Zr) 0) + LIQUID (x(Zr) 2.000e-5) + BE13ZR_D23 (x(Zr) 0.07143)
BeZr-06Tok.tdb	1527	BCC_B2 (x(Zr) 0) + HCP_A3 (x(Zr) 0) + BE13ZR_D23 (x(Zr) 0.07143)
BeZr-06Tok.tdb	1515.93	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.45052)
BeZr-06Tok.tdb	1515.93	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.45045)
BeZr-06Tok.tdb	1515.93	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.45065)
BeZr-06Tok.tdb	1233	BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.63) + BCC_B2 (x(Zr) 0.96014)
BeZr-06Tok.tdb	1088.69	BE2ZR_C32 (x(Zr) 0.33333) + BCC_B2 (x(Zr) 0.97661) + HCP_A3 (x(Zr) 0.99932)
BeZr-06Tok.tdb	1088.69	BE2ZR_C32 (x(Zr) 0.33333) + BCC_B2 (x(Zr) 0.97669) + HCP_A3 (x(Zr) 0.99932)
BeZr-85Sau.tdb	1836.81	BE12ZR_D23 (x(Zr) 0.07692) + BE17ZR2 (x(Zr) 0.10526) + LIQUID (x(Zr) 0.17604)
BeZr-85Sau.tdb	1836.81	BE12ZR_D23 (x(Zr) 0.07692) + BE17ZR2 (x(Zr) 0.10526) + LIQUID (x(Zr) 0.17578)
BeZr-85Sau.tdb	1747.55	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.25979)
BeZr-85Sau.tdb	1747.55	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.2597)
BeZr-85Sau.tdb	1747.55	BE17ZR2 (x(Zr) 0.10526) + BE5ZR_D2D (x(Zr) 0.16667) + LIQUID (x(Zr) 0.25993)
BeZr-85Sau.tdb	1644.72	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.35304)
BeZr-85Sau.tdb	1644.72	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.35264)
BeZr-85Sau.tdb	1644.72	BE5ZR_D2D (x(Zr) 0.16667) + BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.35309)
BeZr-85Sau.tdb	1559.55	BCC_A2 (x(Zr) 1.000e-5) + LIQUID (x(Zr) 1.800e-4) + BE12ZR_D23 (x(Zr) 0.07692)
BeZr-85Sau.tdb	1526.99	BCC_A2 (x(Zr) 0) + HCP_A3 (x(Zr) 0) + BE12ZR_D23 (x(Zr) 0.07692)
BeZr-85Sau.tdb	1167.94	BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.684) + BCC_A2 (x(Zr) 0.97714)
BeZr-85Sau.tdb	1167.94	BE2ZR_C32 (x(Zr) 0.33333) + LIQUID (x(Zr) 0.68404) + BCC_A2 (x(Zr) 0.97714)
BeZr-85Sau.tdb	1099.38	BE2ZR_C32 (x(Zr) 0.33333) + BCC_A2 (x(Zr) 0.98319) + HCP_A3 (x(Zr) 0.99948)
BeZr-85Sau.tdb	1099.37	BE2ZR_C32 (x(Zr) 0.33333) + BCC_A2 (x(Zr) 0.98326) + HCP_A3 (x(Zr) 0.99948)

Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull BeZr-85Sau

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, Be–Zr system (24)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
Zr2Be17	Be17Zr2	-32.9 kJ/mol-atom		model	-22.891 (mp-aaaaadtw)	-22.616 (oqmd-10914)	[1] Tokunaga 2006	Table 1, p. 2, row 18 report
Zr2Be17		-32 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 16 report
Zr2Be17	Be17Zr2	-28.9 kJ/mol-atom		model	-22.891 (mp-aaaaadtw)	-22.616 (oqmd-10914)	[1] Tokunaga 2006 cites Kaufman 1979 doi	Table 1, p. 2, row 19 report
Zr2Be17	Be17Zr2	-27.1 kJ/mol-atom		model	-22.891 (mp-aaaaadtw)	-22.616 (oqmd-10914)	[1] Tokunaga 2006 cites Saunders 1985 doi	Table 1, p. 2, row 20 report
Zr3Be–D03		12.7 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 1 report
ZrBe(CrB)		-46.3 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 26 report
ZrBe(CrB)	BeZr	-15 kJ/mol-atom		model		-9.627 (oqmd-306227)	[1] Tokunaga 2006	Table 1, p. 2, row 28 report
ZrBe(CrB)	BeZr	-10.5 kJ/mol-atom		model		-9.627 (oqmd-306227)	[1] Tokunaga 2006 cites Kaufman 1979 doi	Table 1, p. 2, row 29 report
ZrBe13	Be13Zr	-29.1 kJ/mol-atom		model	-19.111 (mp-aaaabtaz)	-18.81 (oqmd-10913)	[1] Tokunaga 2006 cites Kaufman 1979 doi	Table 1, p. 2, row 24 report
ZrBe13		-27.6 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 21 report
ZrBe13	Be13Zr	-26.1 kJ/mol-atom		model	-19.111 (mp-aaaabtaz)	-18.81 (oqmd-10913)	[1] Tokunaga 2006	Table 1, p. 2, row 23 report
ZrBe13	Be13Zr	-22.5 kJ/mol-atom		model	-19.111 (mp-aaaabtaz)	-18.81 (oqmd-10913)	[1] Tokunaga 2006 cites Saunders 1985 doi	Table 1, p. 2, row 25 report
ZrBe2	Be2Zr	-28.1 kJ/mol-atom		model	-15.816 (mp-aaaaabwe)	-15.517 (oqmd-10911)	[1] Tokunaga 2006	Table 1, p. 2, row 8 report
ZrBe2	Be2Zr	-26.1 kJ/mol-atom		model	-15.816 (mp-aaaaabwe)	-15.517 (oqmd-10911)	[1] Tokunaga 2006 cites Kaufman 1979 doi	Table 1, p. 2, row 9 report
ZrBe2		-24.6 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 6 report
ZrBe2	Be2Zr	-24 kJ/mol-atom		model	-15.816 (mp-aaaaabwe)	-15.517 (oqmd-10911)	[1] Tokunaga 2006 cites Saunders 1985 doi	Table 1, p. 2, row 10 report
ZrBe3–D03		-6.1 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 5 report
ZrBe5	Be5Zr	-33.3 kJ/mol-atom		model	-23.262 (mp-aaaaaqrz)	-22.858 (oqmd-10912)	[1] Tokunaga 2006	Table 1, p. 2, row 13 report
ZrBe5		-32.3 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 11 report
ZrBe5	Be5Zr	-28.6 kJ/mol-atom		model	-23.262 (mp-aaaaaqrz)	-22.858 (oqmd-10912)	[1] Tokunaga 2006 cites Saunders 1985 doi	Table 1, p. 2, row 15 report
ZrBe5	Be5Zr	-28.4 kJ/mol-atom		model	-23.262 (mp-aaaaaqrz)	-22.858 (oqmd-10912)	[1] Tokunaga 2006 cites Kaufman 1979 doi	Table 1, p. 2, row 14 report
ZrBe–B2	BeZr	-21.4 kJ/mol-atom		model		-9.627 (oqmd-306227)	[1] Tokunaga 2006	Table 1, p. 2, row 3 report
ZrBe–B2		-18.2 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 2 report
ZrBe–B32		51 kJ/mol-atom	0	DFT			[1] Tokunaga 2006	Table 1, p. 2, row 4 report

Sources

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

Tatsuya Tokunaga, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic analysis of the Zr–Be system using thermochemical properties based on ab initio calculations, Calphad 30, 201-208 (2006). doi:10.1016/j.calphad.2005.09.007

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}
}