TiB: enthalpy of formation

11 accepted literature formation-enthalpy value(s) (experimental 1, model 3, DFT 7); Materials Project -80.281 kJ/mol-atom (mp-aaaaalqf); OQMD -82.177 kJ/mol-atom (oqmd-28621).

Systems: B–Ti

Literature values

Enthalpy of formation of TiB reported in the literature (11)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-160.247 kJ/mol (basis unstated)	TiB	298.15	experimental		B–Ti	[1] Ma 2004 cites Schissel 1962 doi	Table 3, p. 4, row 5 report
-82.5 kJ/mol-atom	TiB		model		B–Ti	[2] Nakama 2009 cites Witusiewicz 2008 doi	Table 4, p. 7, row 29 report
-82.5 kJ/mol (basis unstated)	TiB		model		B–Ti	[2] Nakama 2009 cites Witusiewicz 2008 doi	Table 3, p. 6, row 2 report
-69.3 kJ/mol-atom	TiB		model		B–Ti	[2] Nakama 2009 cites Witusiewicz 2008 doi	Table 4, p. 7, row 22 report
-83 kJ/mol (basis unstated)	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 3, p. 6, row 1 report
-83 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 28 report
-82.9 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 26 report
-82.7 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 25 report
-82 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 24 report
-80.1 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 23 report
-78.7 kJ/mol-atom	TiB	0	DFT	First principles	B–Ti	[2] Nakama 2009	Table 4, p. 7, row 21 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 TiB
Value	Unit	Reading	Method (class, basis)	Effective
-160.247	kJ/mol (basis unstated)	5.000e-4	7 (unknown, calibrated)	7
-82.5	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-82.5	kJ/mol (basis unstated)	0.05	7.8 (model_calculated, calibrated)	7.8
-69.3	kJ/mol-atom	0.05	3.9 (model_calculated, calibrated)	3.9
-83	kJ/mol (basis unstated)	0.05	19.93 (dft, calibrated)	19.93
-83	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-82.9	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-82.7	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-82	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-80.1	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966
-78.7	kJ/mol-atom	0.05	9.966 (dft, calibrated)	9.966

DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

DFT formation energy of TiB
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaalqf	-80.281	-0.832055	Pnma	0	0	no
OQMD	oqmd-28621	-82.177	-0.851705	Pnma	0	0	no

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);

Sources

Xiaoyan Ma, Changrong Li, Zhenmin Du, Weijing Zhang, Thermodynamic assessment of the Ti–B system, Journal of Alloys and Compounds 370, 149-158 (2004). doi:10.1016/j.jallcom.2003.09.017
Yu Nakama, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Nb&ndash;Ti&ndash;B Ternary Phase Diagram, Mater. Trans. 50, 984-993 (2009). doi:10.2320/matertrans.mc200820

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}
}