BiRb3: enthalpy of formation

12 accepted literature formation-enthalpy value(s) (experimental 2, model 6, DFT 4); experimental median -37.2 kJ/mol-atom (n = 1); Materials Project -30.793 kJ/mol-atom (mp-aaabgjwh); OQMD -32.922 kJ/mol-atom (oqmd-28765).

Systems: Bi–Rb

Literature values

Enthalpy of formation of BiRb3 reported in the literature (12)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-37.2 per mol-atom ± 2	BiRb3	298.15	experimental		Bi–Rb	[1] Liu 2013 cites Voronin 1974	Table 3, p. 4, row 7 report
-37.2 kJ/mol-atom ± 2	αBiRb3	298.15	experimental	Vapor Pressure Measurements	Bi–Rb	[2] Dziri 2022 cites Voronin 1974	Table 4, p. 7, row 24 report
-41.875 kJ/mol-atom	αBiRb3		model	Calphad	Bi–Rb	[2] Dziri 2022 cites Cao 2014 doi	Table 4, p. 7, row 26 report
-38.8 kJ/mol-atom	αBiRb3		model	Calphad	Bi–Rb	[2] Dziri 2022 cites Liu 2013 doi	Table 4, p. 7, row 25 report
-38.8 per mol-atom	BiRb3	298.15	model		Bi–Rb	[1] Liu 2013	Table 3, p. 4, row 8 report
-38.61 kJ/mol-atom	ßBiRb3		model	Calphad	Bi–Rb	[2] Dziri 2022 cites Liu 2013 doi	Table 4, p. 7, row 30 report
-34.746 kJ/mol-atom	αBiRb3		model	Calphad	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 27 report
-34.621 kJ/mol-atom	ßBiRb3		model	Calphad	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 31 report
-38.661 kJ/mol-atom	αBiRb3	0	DFT	Ab-initio LDA	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 29 report
-38.272 kJ/mol-atom	ßBiRb3	0	DFT	Ab-initio LDA	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 33 report
-32.963 kJ/mol-atom	αBiRb3	0	DFT	Ab-initio GGA	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 28 report
-30.218 kJ/mol-atom	ßBiRb3	0	DFT	Ab-initio GGA	Bi–Rb	[2] Dziri 2022	Table 4, p. 7, row 32 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 BiRb3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-37.2	per mol-atom	2	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	2
-37.2	kJ/mol-atom	2	0.05	4.2 (kems_vapour, calibrated)	4.2
-41.875	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-38.8	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-38.8	per mol-atom		0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	unit 'per mol-atom' not convertible to kJ/mol-atom
-38.61	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-34.746	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-34.621	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-38.661	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-38.272	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-32.963	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-30.218	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395

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 BiRb3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaabgjwh	-30.793	-0.319146	P6_3/mmc	0	0	no
OQMD	oqmd-28765	-32.922	-0.34121	Cmcm	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

Miao Liu, Changrong Li, Zhenmin Du, Cuiping Guo, Chunju Niu, Thermodynamic assessment of the Bi–Rb binary system, Thermochimica Acta 551, 27-32 (2013). doi:10.1016/j.tca.2012.10.012
F. Dziri, Y. Djaballah, E. Belbacha, A. Belgacem Bouzida, Thermodynamic Reassessment of the Bi-Rb System Supported by Ab-Initio Calculations, J. Phase Equilib. Diffus. 43, 382-392 (2022). doi:10.1007/s11669-022-00968-3

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}
}