N–Zr system

35 accepted literature values from 1 paper(s) (experimental 22, model 1, DFT 12); 0 calculated phase diagram(s). 3 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · phases (6) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	22
model	1
DFT	12

Accepted values by property group
Property group	Values
formation	26
heat capacity / entropy / enthalpy	3
crystal structure	6

Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull ZrN-04Ma

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, N–Zr system (26)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
(αZr)		-61.703 kJ/mol-atom	298.15	experimental			[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 13 report
ZrN		-208.299 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 3, p. 3, row 2 report
ZrN	ZrN	-203 kJ/mol-atom		model	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Fernandez 1992 doi	Table 3, p. 3, row 11 report
ZrN	ZrN	-184.515 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 18 report
ZrN	ZrN	-184.515 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Galbraikh 1970	Table 3, p. 3, row 9 report
ZrN	ZrN	-183.887 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Smagina 1961	Table 2, p. 2, row 17 report
ZrN	ZrN	-183.887 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Smagina 1961	Table 3, p. 3, row 8 report
ZrN	ZrN	-182.75 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Brandes 1983	Table 2, p. 2, row 19 report
ZrN	ZrN	-182.75 kJ/mol-atom	298.15	experimental	-179.476 (mp-aaaaacaa)	-172.271 (oqmd-2170562)	[1] Ma 2004 cites Brandes 1983	Table 3, p. 3, row 10 report
ZrN		-166.448 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 3, p. 3, row 1 report
ZrN0.5		-219.829 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 4, p. 3, row 3 report
ZrN0.5		-130.064 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 4, p. 3, row 4 report
ZrN3		67.3936 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 4, p. 3, row 2 report
ZrN3		108.517 kJ/mol-atom	0	DFT			[1] Ma 2004	Table 4, p. 3, row 1 report
ZrNy		340.166 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Smagina 1961	Table 2, p. 2, row 27 report
ZrNy		347.224 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Smagina 1961	Table 2, p. 2, row 26 report
ZrNy		364.828 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Smagina 1961	Table 2, p. 2, row 22 report
ZrNy		370.262 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Hoch 1955 doi	Table 2, p. 2, row 24 report
ZrNy		371.162 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 23 report
ZrNy		373.96 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 25 report
ZrNy		384.046 kJ/mol (basis unstated)	298.15	experimental			[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 21 report
bcc		434.069 kJ/mol (basis unstated)	0	DFT			[1] Ma 2004	Table 4, p. 3, row 1 report
bcc		1078.3 kJ/mol (basis unstated)	0	DFT			[1] Ma 2004	Table 4, p. 3, row 2 report
hcp		-329.743 kJ/mol (basis unstated)	0	DFT			[1] Ma 2004	Table 4, p. 3, row 3 report
hcp		-195.096 kJ/mol (basis unstated)	0	DFT			[1] Ma 2004	Table 4, p. 3, row 4 report
αZr		-93.366 kJ/mol-atom	298.15	experimental			[1] Ma 2004 cites Galbraikh 1970	Table 2, p. 2, row 14 report

Other properties

Heat capacity / entropy / enthalpy (3)

Heat capacity / entropy / enthalpy, N–Zr system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Entropy printed: S298 K	19.45 J/mol-atom/K	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Brandes 1983	Table 2, p. 2, row 16 report
Entropy printed: S298 K	19.2 J/mol-atom/K	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Storms 1964	Table 2, p. 2, row 15 report
Heat capacity printed: Cp298K	20.2 J/mol-atom/K	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Storms 1964	Table 2, p. 2, row 20 report

Crystal structure (6)

Crystal structure, N–Zr system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Lattice a printed: a	4.62 Å	0	ZrN alloy: Zr 0.5	DFT	[1] Ma 2004	Table 3, p. 3, row 2 report
Lattice a printed: a	4.55 Å	0	ZrN alloy: Zr 0.5	DFT	[1] Ma 2004	Table 3, p. 3, row 1 report
Lattice a printed: a	4.585 Å	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Inorganic	Table 3, p. 3, row 3 report
Lattice a printed: a	4.63 Å	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Inorganic	Table 3, p. 3, row 6 report
Lattice a printed: a	4.5745 Å	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Inorganic	Table 3, p. 3, row 4 report
Lattice a printed: a	4.5773 Å	298.15	ZrN alloy: Zr 0.5	experimental	[1] Ma 2004 cites Inorganic	Table 3, p. 3, row 5 report

Sources

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

Xiaoyan Ma, Changrong Li, Kewu Bai, Ping Wu, Weijing Zhang, Thermodynamic assessment of the Zr–N system, Journal of Alloys and Compounds 373, 194-201 (2004). doi:10.1016/j.jallcom.2003.10.051

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-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); 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); 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. 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_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}
}