Zr system

66 accepted literature values from 13 paper(s) (experimental 11, model 26, DFT 12, unspecified 17); 0 calculated phase diagram(s).

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Accepted values by evidence class
Evidence class	Values
experimental	11
model	26
DFT	12
unspecified	17

Accepted values by property group
Property group	Values
invariant reaction	2
phase transition	10
formation	5
crystal structure	49

Invariant reactions (literature)

Invariant reactions reported in the literature for the Zr system (2)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location	Quote
1136	congruent transformation: β Zr = α Zr		unspecified	[1] Subasic 1998 cites ref. 83Abr	Table 1, p. 3, row 16 report
1136	congruent transformation: β Zr = α Zr	α Zr:	model	[1] Subasic 1998	Table 1, p. 3, row 15 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, Zr system (5)
Phase	Value	Class	Source	Location
C15	27.5 kJ/mol (basis unstated)	DFT	[2] Lu 2017	Table 2, p. 3, row 10 report
C36	23.07 kJ/mol (basis unstated)	DFT	[2] Lu 2017	Table 2, p. 3, row 35 report
hcp-Zr	0 kJ/mol-atom	DFT	[3] Zhou 2010	Table 2, p. 3, row 2 report
τ1	16.68 kJ/mol (basis unstated)	DFT	[2] Lu 2017	Table 2, p. 3, row 55 report
τ2	20.79 kJ/mol (basis unstated)	DFT	[2] Lu 2017	Table 2, p. 3, row 22 report

Other properties

Phase transition (10)

Phase transition, Zr system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Phase transition	1024 K	1024	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	model	[4] Lafaye 2021 cites Dupin 1999 doi	Table 11, p. 12, row 8 report
Phase transition	1054 K	1054	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	model	[4] Lafaye 2021	Table 11, p. 12, row 5 report
Phase transition	1087 K	1087	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	experimental	[4] Lafaye 2021 cites Liang 2008	Table 11, p. 12, row 1 report
Phase transition	1100 K	1100	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	model	[4] Lafaye 2021 cites Dupin 1999 doi	Table 11, p. 12, row 7 report
Phase transition	1115 K	1115	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	model	[4] Lafaye 2021	Table 11, p. 12, row 4 report
Phase transition	1134 K	1134	other: Zr-1.0Sn-0.3Nb-0.3Fe-0.1Cr alloy: Zr 1	experimental	[4] Lafaye 2021 cites Liang 2008	Table 11, p. 12, row 2 report
Phase transition	1139 K	1139	polymorphic: hcp↔bcc alloy: Zr 1	model	[5] Mattern 2014 cites Massalski 1990	Table 1, p. 3, row 5 report
Phase transition	1139.4 K	1139.4	polymorphic: hcp-A3 -> bcc-A2 hcp-A3: Zr 1; bcc-A2: Zr 1	model	[6] (ed.) 1998	Table I, p. 298, row 9 report
Phase transition	1178.15 K	1178.15	other: Zr alloy: Zr 1	experimental	[7] Jourdan 2010	Table 2, p. 4, row 2 report
Phase transition	2128 K	2128	other: bcc-Zr alloy: Zr 1	model	[5] Mattern 2014 cites Massalski 1990	Table 1, p. 3, row 4 report

Crystal structure (49)

Crystal structure, Zr system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a	0.3233 not_printed		(αZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 34 report
Lattice a	0.3571 not_printed		(βZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 31 report
Lattice a	5.759 Å		C14 alloy: Zr 1	DFT	[9] Pavlů 2009	Table 2, p. 2, row 7 report
Lattice a	8.249 Å		C15 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 19 report
Lattice a printed: a	8.26 Å	0	C15 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 10 report
Lattice a printed: a	5.81 Å	0	C36 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 35 report
Lattice a	5.771 Å		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 14 report
Lattice a	5.771 Å		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
Lattice a	3.2355 Å		HCP Zr alloy: Zr 1	unspecified	[9] Pavlů 2009	Table 1, p. 2, row 4 report
Lattice a printed: a	13.09 Å	0	τ1 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 55 report
Lattice a printed: a	5.8 Å	0	τ2 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 22 report
Lattice a	0.3229 not_printed ± 3.000e-4	298.15	(αZr) alloy: Zr 1	experimental	[8] Luo 2014	Table 3, p. 3, row 35 report
Lattice a	3.233 Å	298.15	(αZr) alloy: Zr 1	unspecified	[10] Liu 2017 cites Ellinger 2017	Table 2, p. 4, row 8 report
Lattice a	3.551 Å	298.15	(βZr) alloy: Zr 1	experimental	[10] Liu 2017 cites Yasohama 1974 doi	Table 2, p. 4, row 9 report
Lattice a	3.2318 Å	298.15	HCP Zr alloy: Zr 1	experimental	[9] Pavlů 2009 cites Moroni 1993 doi	Table 1, p. 2, row 3 report
Lattice a	3.2317 Å	298.15	hcp(Zr) alloy: Zr 1	unspecified	[11] Long 2020	Table 1, p. 2, row 3 report
Lattice a	3.2321 Å	298.15	hcp-Zr alloy: Zr 1	unspecified	[12] Zhao 2012 cites Finkel 1980	Table 1, p. 3, row 2 report
Lattice a	3.2316 Å	866 (<)	α(HfxZr1-x) α(HfxZr1-x): Zr 1	model	[13] Bittermann 2002 cites Massalski 1990	Table 1, p. 4, row 1 report
Lattice a	3.609 Å	1360.5	(βZr) alloy: Zr 1	model	[13] Bittermann 2002 cites Massalski 1990	Table 1, p. 4, row 14 report
Lattice b	0.3233 not_printed		(αZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 34 report
Lattice b	0.3571 not_printed		(βZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 31 report
Lattice b	0.3229 not_printed ± 3.000e-4	298.15	(αZr) alloy: Zr 1	experimental	[8] Luo 2014	Table 3, p. 3, row 35 report
Lattice b	5.1478 Å	298.15	hcp-Zr alloy: Zr 1	unspecified	[12] Zhao 2012 cites Finkel 1980	Table 1, p. 3, row 2 report
Lattice c	0.51696 not_printed		(αZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 34 report
Lattice c	0.3571 not_printed		(βZr) alloy: Zr 1	unspecified	[8] Luo 2014	Table 3, p. 3, row 31 report
Lattice c	9.598 Å		C14 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 7 report
Lattice c printed: c	19.15 Å	0	C36 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 35 report
Lattice c	19.224 Å		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 14 report
Lattice c	19.224 Å		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
Lattice c	5.1695 Å		HCP Zr alloy: Zr 1	unspecified	[9] Pavlů 2009	Table 1, p. 2, row 4 report
Lattice c printed: c	9.54 Å	0	τ2 alloy: Zr 1	DFT	[2] Lu 2017	Table 2, p. 3, row 22 report
Lattice c	0.5138 not_printed ± 4.000e-4	298.15	(αZr) alloy: Zr 1	experimental	[8] Luo 2014	Table 3, p. 3, row 35 report
Lattice c	5.152 Å	298.15	(αZr) alloy: Zr 1	unspecified	[10] Liu 2017 cites Ellinger 2017	Table 2, p. 4, row 8 report
Lattice c	5.1483 Å	298.15	HCP Zr alloy: Zr 1	experimental	[9] Pavlů 2009 cites Moroni 1993 doi	Table 1, p. 2, row 3 report
Lattice c	5.1475 Å	298.15	hcp(Zr) alloy: Zr 1	unspecified	[11] Long 2020	Table 1, p. 2, row 3 report
Lattice c	5.1475 Å	866 (<)	α(HfxZr1-x) α(HfxZr1-x): Zr 1	model	[13] Bittermann 2002 cites Massalski 1990	Table 1, p. 4, row 1 report
lattice 4e z	0.096 not_printed		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice 4f z 1	0.846 not_printed		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice 4f z 2	0.133 not_printed		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice 6h x	0.155 not_printed		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice 6h y	0.311 not_printed		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice c a	1.5977 not_printed		HCP Zr alloy: Zr 1	unspecified	[9] Pavlů 2009	Table 1, p. 2, row 4 report
lattice c a	1.593 not_printed	298.15	HCP Zr alloy: Zr 1	experimental	[9] Pavlů 2009 cites Moroni 1993 doi	Table 1, p. 2, row 3 report
lattice v	2.297 10^7 pm^3		C14 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 7 report
lattice v	2.3106 10^7 pm^3		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 14 report
lattice v atom	2.3386 10^7 pm^3		C15 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 19 report
lattice v atom	2.3106 10^7 pm^3		C36 alloy: Zr 1	model	[9] Pavlů 2009	Table 2, p. 2, row 26 report
lattice v atom	2.3433 10^7 pm^3		HCP Zr alloy: Zr 1	unspecified	[9] Pavlů 2009	Table 1, p. 2, row 4 report
lattice v atom	2.32835 10^7 pm^3	298.15	HCP Zr alloy: Zr 1	experimental	[9] Pavlů 2009 cites Moroni 1993 doi	Table 1, p. 2, row 3 report

Sources

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

Nihad Subasic, Thermodynamic evaluation of Sn-Zr phase diagram, Calphad 22, 157-165 (1998). doi:10.1016/s0364-5916(98)00021-2
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
S.H. Zhou, R.E. Napolitano, Phase stability for the Cu–Zr system: First-principles, experiments and solution-based modeling, Acta Materialia 58, 2186-2196 (2010). doi:10.1016/j.actamat.2009.12.004
Paul Lafaye, Caroline Toffolon-Masclet, Jean-Claude Crivello, Jean-Marc Joubert, Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors., Journal of Nuclear Materials 544, 152692 (2021). doi:10.1016/j.jnucmat.2020.152692
N. Mattern, Y. Yokoyama, A. Mizuno, J.H. Han, O. Fabrichnaya, H. Wendrock et al., Experimental and thermodynamic assessment of the Ce–Zr system, Calphad 46, 213-219 (2014). doi:10.1016/j.calphad.2014.05.002
I. Ansara, A. T. Dinsdale, M. H. Rand (eds.), COST 507: Thermochemical database for light metal alloys, Volume 2, EUR 18499 EN, Office for Official Publications of the European Communities, Luxembourg (1998), ISBN 92-828-3902-8.
J. Jourdan, C. Toffolon-Masclet, J.-M. Joubert, Experimental re-determination and thermodynamic assessment of the erbium–zirconium system, Journal of Nuclear Materials 402, 102-107 (2010). doi:10.1016/j.jnucmat.2010.05.002
Wei Luo, Shuhong Liu, Ying Tang, Ming Yin, Bosse Sundman, Yong Du et al., Experimental investigation and thermodynamic modeling of the Ga–Zr system, Journal of Alloys and Compounds 587, 497-505 (2014). doi:10.1016/j.jallcom.2013.10.199
J. Pavlů, J. Vřešt’ál, M. Šob, Stability of Laves phases in the Cr–Zr system, Calphad 33, 382-387 (2009). doi:10.1016/j.calphad.2008.11.003
Yuling Liu, Shuhong Liu, Cong Zhang, Yong Du, Jiong Wang, Yiwei Li, Experimental Investigation and Thermodynamic Description of the Cu-Zr System, J. Phase Equilib. Diffus. 38, 121-134 (2017). doi:10.1007/s11669-017-0522-2
Zhaohui Long, Dongyu Cui, Hongxing Hu, Zhi Li, Fucheng Yin, Touwen Fan, Thermodynamic Modeling of the Al-Li-Zr Ternary System, J. Phase Equilib. Diffus. 41, 623-641 (2020). doi:10.1007/s11669-020-00827-z
Xu-Shan Zhao, Gai-Huan Yuan, Mei-Yi Yao, Qiang Yue, Jian-Yun Shen, First-principles calculations and thermodynamic modeling of the V–Zr system, Calphad 36, 163-168 (2012). doi:10.1016/j.calphad.2011.07.003
H. Bittermann, P. Rogl, Critical assessment and thermodynamic calculation of the ternary system C-Hf-Zr (Carbon-Zirconium-Hafnium), JPE 23, 218-235 (2002). doi:10.1361/105497102770331703

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}
}