Fe–Nb–Zr system

100 accepted literature values from 1 paper(s) (experimental 12, model 28, DFT 60); 0 calculated phase diagram(s).

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Accepted values by evidence class
Evidence class	Values
experimental	12
model	28
DFT	60

Accepted values by property group
Property group	Values
invariant reaction	29
formation	30
crystal structure	41

Invariant reactions (literature)

Invariant reactions reported in the literature for the Fe–Nb–Zr system (29)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1806.6	L + C14 -> μ	L: Nb 0.5; C14: Nb 0.381; μ: Nb 0.487	model	[1] Lu 2017	Table 4, p. 7, row 28 report
1801.3	L + C14 -> μ	L: Nb 0.527; C14: Nb 0.411; μ: Nb 0.497	model	[1] Lu 2017 cites Khvan 2012 doi	Table 4, p. 7, row 29 report
1796	L + C14 -> μ	L: Nb 0.52; C14: Nb 0.376; μ: Nb 0.465	experimental	[1] Lu 2017 cites Vo 2011 doi	Table 4, p. 7, row 30 report
1781	L -> μ + bcc-Nb	L: Nb 0.586; μ: Nb 0.51; bcc-Nb: Nb 0.91	experimental	[1] Lu 2017 cites Vo 2011 doi	Table 4, p. 7, row 33 report
1779.7	L -> μ + bcc-Nb	L: Nb 0.579; μ: Nb 0.515; bcc-Nb: Nb 0.907	model	[1] Lu 2017 cites Khvan 2012 doi	Table 4, p. 7, row 32 report
1776.8	L -> μ + bcc-Nb	L: Nb 0.583; μ: Nb 0.514; bcc-Nb: Nb 0.907	model	[1] Lu 2017	Table 4, p. 7, row 31 report
1753	L + C15 -> Fe23Zr6	L: Zr 0.133; C15: Zr 0.281; Fe23Zr6: Zr 0.241	experimental	[1] Lu 2017 cites Svechnikov 1962	Table 4, p. 7, row 6 report
1746	L + C15 -> Fe23Zr6	L: Zr 0.155; C15: Zr 0.261; Fe23Zr6: Zr 0.208	model	[1] Lu 2017	Table 4, p. 7, row 5 report
1648.2	L -> bcc-Fe + C14	L: Nb 0.094; bcc-Fe: Nb 0.031; C14: Nb 0.25	model	[1] Lu 2017 cites Khvan 2012 doi	Table 4, p. 7, row 26 report
1647	L -> bcc-Fe + C14	L: Nb 0.082; bcc-Fe: Nb 0.032; C14: Nb 0.251	experimental	[1] Lu 2017 cites Vo 2011 doi	Table 4, p. 7, row 27 report
1647	bcc-Fe -> fcc-Fe + L		experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 18 report
1640.8	bcc-Fe -> fcc-Fe + L	bcc-Fe: Zr 0.007178; fcc-Fe: Zr 0.006486; L: Zr 0.064	model	[1] Lu 2017	Table 4, p. 7, row 17 report
1638.7	L -> bcc-Fe + C14	L: Nb 0.099; bcc-Fe: Nb 0.032; C14: Nb 0.262	model	[1] Lu 2017	Table 4, p. 7, row 25 report
1580.5	L -> fcc-Fe + Fe23Zr6	L: Zr 0.082; fcc-Fe: Zr 0.008882; Fe23Zr6: Zr 0.207	model	[1] Lu 2017	Table 4, p. 7, row 3 report
1578	L -> fcc-Fe + Fe23Zr6		experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 4 report
1463.1	bcc-Fe (δ-Fe) -> fcc-Fe + C14	bcc-Fe (δ-Fe): Nb 0.018; fcc-Fe: Nb 0.012; C14: Nb 0.254	model	[1] Lu 2017 cites Khvan 2012 doi	Table 4, p. 7, row 23 report
1456	bcc-Fe (δ-Fe) -> fcc-Fe + C14	bcc-Fe (δ-Fe): Nb 0.015; fcc-Fe: Nb 0.011; C14: Nb 0.265	experimental	[1] Lu 2017 cites Vo 2011 doi	Table 4, p. 7, row 24 report
1455.5	bcc-Fe (δ-Fe) -> fcc-Fe + C14	bcc-Fe (δ-Fe): Nb 0.019; fcc-Fe: Nb 0.013; C14: Nb 0.266	model	[1] Lu 2017	Table 4, p. 7, row 22 report
1224	C15 + L -> FeZr2	C15: Zr 0.344; L: Zr 0.73; FeZr2: Zr 0.667	experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 8 report
1216.2	fcc-Fe + C14 -> bcc-Fe (α-Fe)	fcc-Fe: Nb 0.004529; C14: Nb 0.275; bcc-Fe (α-Fe): Nb 0.006904	model	[1] Lu 2017	Table 4, p. 7, row 19 report
1216	fcc-Fe + C14 -> bcc-Fe (α-Fe)	C14: Nb 0.276	experimental	[1] Lu 2017 cites Vo 2011 doi	Table 4, p. 7, row 21 report
1214.8	C15 + L -> FeZr2	C15: Zr 0.353; L: Zr 0.702; FeZr2: Zr 0.67	model	[1] Lu 2017	Table 4, p. 7, row 7 report
1214.2	fcc-Fe + C14 -> bcc-Fe (α-Fe)	fcc-Fe: Nb 0.004123; C14: Nb 0.263; bcc-Fe (α-Fe): Nb 0.00636	model	[1] Lu 2017 cites Khvan 2012 doi	Table 4, p. 7, row 20 report
1204.2	FeZr2 + bcc-Zr -> L	FeZr2: Zr 0.671; bcc-Zr: Zr 0.943; L: Zr 0.723	model	[1] Lu 2017	Table 4, p. 7, row 9 report
1201	FeZr2 + bcc-Zr -> L	FeZr2: Zr 0.67; bcc-Zr: Zr 0.958; L: Zr 0.76	experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 10 report
1126.8	C15 + bcc-Zr -> FeZr3	C15: Zr 0.67; bcc-Zr: Zr 0.955; FeZr3: Zr 0.751	model	[1] Lu 2017	Table 4, p. 7, row 11 report
1124	C15 + bcc-Zr -> FeZr3	C15: Zr 0.67; bcc-Zr: Zr 0.959	experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 12 report
1054.4	C15 + FeZr3 -> FeZr2	C15: Zr 0.344; FeZr3: Zr 0.748; FeZr2: Zr 0.668	model	[1] Lu 2017	Table 4, p. 7, row 13 report
1053	C15 + FeZr3 -> FeZr2	C15: Zr 0.344; FeZr3: Zr 0.745	experimental	[1] Lu 2017 cites Stein 2002 doi	Table 4, p. 7, row 14 report

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, Fe–Nb–Zr system (30)
Phase	Value	T (K)	Class	Source	Location
C15	-32.43 kJ/mol (basis unstated)	1673	DFT	[1] Lu 2017 cites Fleming 1985	Table 2, p. 3, row 4 report
C15	-30.6 kJ/mol (basis unstated)	1673	DFT	[1] Lu 2017 cites Fleming 1985	Table 2, p. 3, row 3 report
C15	-29.7 kJ/mol (basis unstated)	1760	DFT	[1] Lu 2017 cites Gachon 1983 doi	Table 2, p. 3, row 2 report
C15	-29.2 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 1 report
C15	-27.02 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 5 report
C15	-16.47 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 12 report
C15	30.07 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 9 report
C15	72.88 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 13 report
C15	75.52 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 6 report
C36	-28.55 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 29 report
C36	-26.34 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 30 report
C36	-16.44 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 37 report
C36	14.61 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 34 report
C36	57.9 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 38 report
C36	93.32 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 31 report
τ1	-10.87 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 57 report
τ1	6 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 59 report
τ1	25.8 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 60 report
τ1	33.47 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 54 report
τ1	34.44 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 58 report
τ2	-27.73 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 14 report
τ2	-25.57 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 15 report
τ2	-17.69 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 25 report
τ2	-13.24 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 26 report
τ2	14.71 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 20 report
τ2	30.41 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 19 report
τ2	31.1 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Sluiter 2006 doi	Table 2, p. 3, row 21 report
τ2	60.01 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 28 report
τ2	74.5 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 27 report
τ2	88.94 kJ/mol (basis unstated)	0	DFT	[1] Lu 2017	Table 2, p. 3, row 16 report

Other properties

Crystal structure (41)

Crystal structure, Fe–Nb–Zr system
Property	Value	Phases / composition	Class	Source	Location
Lattice a printed: a	6.76 Å	C15 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 12 report
Lattice a printed: a	7.02 Å	C15 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 1 report
Lattice a printed: a	7.91 Å	C15 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 6 report
Lattice a printed: a	6.43 Å	C15 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 9 report
Lattice a printed: a	7.38 Å	C15 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 13 report
Lattice a printed: a	7.05 Å	C15 alloy: Nb 0, Zr 0.333333	model	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 5 report
Lattice a printed: a	4.96 Å	C36 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 29 report
Lattice a printed: a	4.77 Å	C36 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 37 report
Lattice a printed: a	4.99 Å	C36 alloy: Nb 0, Zr 0.333333	model	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 30 report
Lattice a printed: a	4.66 Å	C36 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 34 report
Lattice a printed: a	5.75 Å	C36 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 31 report
Lattice a printed: a	5.31 Å	C36 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 38 report
Lattice a printed: a	12.12 Å	τ1 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 57 report
Lattice a printed: a	11.19 Å	τ1 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 60 report
Lattice a printed: a	11.5 Å	τ1 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 59 report
Lattice a printed: a	10.13 Å	τ1 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 54 report
Lattice a printed: a	11.62 Å	τ1 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 58 report
Lattice a printed: a	5.34 Å	τ2 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 27 report
Lattice a printed: a	4.8 Å	τ2 alloy: Nb 0.333333, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 26 report
Lattice a printed: a	4.76 Å	τ2 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 25 report
Lattice a printed: a	5 Å	τ2 alloy: Nb 0, Zr 0.333333	model	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 15 report
Lattice a printed: a	5.42 Å	τ2 alloy: Nb 0.666667, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 28 report
Lattice a printed: a	4.55 Å	τ2 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 19 report
Lattice a printed: a	5.57 Å	τ2 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 16 report
Lattice a printed: a	4.68 Å	τ2 alloy: Nb 0, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 20 report
Lattice a printed: a	4.97 Å	τ2 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 14 report
Lattice c printed: c	16.17 Å	C36 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 29 report
Lattice c printed: c	15.57 Å	C36 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 37 report
Lattice c printed: c	16.23 Å	C36 alloy: Nb 0, Zr 0.333333	model	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 30 report
Lattice c printed: c	15.17 Å	C36 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 34 report
Lattice c printed: c	17.02 Å	C36 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 31 report
Lattice c printed: c	17.15 Å	C36 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 38 report
Lattice c printed: c	8.21 Å	τ2 alloy: Nb 0.666667, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 27 report
Lattice c printed: c	7.89 Å	τ2 alloy: Nb 0.333333, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 26 report
Lattice c printed: c	7.83 Å	τ2 alloy: Nb 0.333333, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 25 report
Lattice c printed: c	8.12 Å	τ2 alloy: Nb 0, Zr 0.333333	model	[1] Lu 2017 cites Kawsar 2016	Table 2, p. 3, row 15 report
Lattice c printed: c	8.59 Å	τ2 alloy: Nb 0.666667, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 28 report
Lattice c printed: c	7.34 Å	τ2 alloy: Nb 0, Zr 0	DFT	[1] Lu 2017	Table 2, p. 3, row 19 report
Lattice c printed: c	8.72 Å	τ2 alloy: Nb 0, Zr 0.666667	DFT	[1] Lu 2017	Table 2, p. 3, row 16 report
Lattice c printed: c	7.62 Å	τ2 alloy: Nb 0, Zr 0	model	[1] Lu 2017 cites Liu 2012 doi	Table 2, p. 3, row 20 report
Lattice c printed: c	8.1 Å	τ2 alloy: Nb 0, Zr 0.333333	DFT	[1] Lu 2017	Table 2, p. 3, row 14 report

Sources

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

Hai-Jin Lu, Nan Zou, Xu-Shan Zhao, Jian-Yun Shen, Xiao-Gang Lu, Yan-Lin He, Thermodynamic investigation of the Zr-Fe-Nb system and its applications, Intermetallics 88, 91-100 (2017). doi:10.1016/j.intermet.2017.05.008

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 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_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}
}