ZrB2: enthalpy of formation

6 accepted literature formation-enthalpy value(s) (experimental 3, model 2, DFT 1).

Systems: B–Zr

Literature values

Enthalpy of formation of ZrB2 reported in the literature (6)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location	Quote
-108.9 unknown ± 2.1	ZrB2	298.15	experimental		B–Zr	[1] Tokunaga 2008 cites Johnson 1967 doi	Table 2, p. 5, row 8 report
-107.7 unknown ± 1.7	ZrB2	298.15	experimental		B–Zr	[1] Tokunaga 2008 cites Huber 1964 doi	Table 2, p. 5, row 7 report
-93 unknown	ZrB2	298.15	experimental		B–Zr	[1] Tokunaga 2008 cites Kirpichev 1979	Table 2, p. 5, row 9 report
-107.368 kJ/mol (basis unstated)	ZrB2	298.15	model		B–Zr	[2] Pan 2019	p. 8 report	The calculated enthalpy of formation of solid phases at 298 K is shown in Fig. 4 and the enthalpy of formation for ZrB2 was optimized to be - 107,368 J/mol, in accordance with the experimental values.[19,20]
-100.6 unknown	ZrB2		model	Thermodynamic analysis	B–Zr	[1] Tokunaga 2008	Table 2, p. 5, row 6 report
-100.3 unknown	ZrB2	0	DFT	First-principles	B–Zr	[1] Tokunaga 2008	Table 2, p. 5, row 5 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Uncertainty budget of the literature values of ZrB2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-108.9	unknown	2.1	0.05	unit 'unknown' not convertible to kJ/mol-atom	2.1
-107.7	unknown	1.7	0.05	unit 'unknown' not convertible to kJ/mol-atom	1.7
-93	unknown		0.5	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-107.368	kJ/mol (basis unstated)		5.000e-4	11.7 (model_calculated, calibrated)	11.7
-100.6	unknown		0.05	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-100.3	unknown		0.05	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom

Sources

Tatsuya Tokunaga, Ken Terashima, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Phase Equilibria in the Fe-Zr-B System, Mater. Trans. 49, 2534-2540 (2008). doi:10.2320/matertrans.mb200809
Yafei Pan, Cong Zhang, Jiuxing Zhang, Lei Huang, Xinyu Yang, Yong Du et al., Thermodynamic Modeling of the B-Ti-Zr System Over the Whole Composition and Temperature Ranges, J. Phase Equilib. Diffus. 40, 364-374 (2019). doi:10.1007/s11669-019-00728-w

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-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735943
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); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; 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_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  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}
}