Bi2Rb3: enthalpy of formation

9 accepted literature formation-enthalpy value(s) (experimental 3, model 4, DFT 2); experimental median -38.45 kJ/mol-atom (n = 2); Materials Project -29.396 kJ/mol-atom (mp-aaacqrwt); OQMD -31.006 kJ/mol-atom (oqmd-1435540).

Systems: Bi–Rb

Literature values

Enthalpy of formation of Bi2Rb3 reported in the literature (9)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-40.5 kJ/mol-atom	Bi2Rb3	298.15	experimental	EMF	Bi–Rb	[1] Dziri 2022 cites Cao 2014 doi	Table 4, p. 7, row 20 report
-36.4 kJ/mol-atom ± 2	Bi2Rb3	298.15	experimental	Vapor Pressure Measurements	Bi–Rb	[1] Dziri 2022 cites Voronin 1974	Table 4, p. 7, row 17 report
-36.4 per mol-atom ± 2	Bi2Rb3	298.15	experimental		Bi–Rb	[2] Liu 2013 cites Voronin 1974	Table 3, p. 4, row 5 report
-41.735 kJ/mol-atom	Bi2Rb3		model	Calphad	Bi–Rb	[1] Dziri 2022 cites Petric 1988 doi	Table 4, p. 7, row 18 report
-41.6 kJ/mol-atom	Bi2Rb3		model	Calphad	Bi–Rb	[1] Dziri 2022 cites Liu 2013 doi	Table 4, p. 7, row 19 report
-41.6 per mol-atom	Bi2Rb3	298.15	model		Bi–Rb	[2] Liu 2013	Table 3, p. 4, row 6 report
-36.598 kJ/mol-atom	Bi2Rb3		model	Calphad	Bi–Rb	[1] Dziri 2022	Table 4, p. 7, row 21 report
-35.709 kJ/mol-atom	Bi2Rb3	0	DFT	Ab-initio LDA	Bi–Rb	[1] Dziri 2022	Table 4, p. 7, row 23 report
-34.913 kJ/mol-atom	Bi2Rb3	0	DFT	Ab-initio GGA	Bi–Rb	[1] Dziri 2022	Table 4, p. 7, row 22 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 Bi2Rb3
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-40.5	kJ/mol-atom		0.05	4.6 (emf, cleaned_below_threshold)	4.6
-36.4	kJ/mol-atom	2	0.05	4.2 (kems_vapour, calibrated)	4.2
-36.4	per mol-atom	2	0.05	unit 'per mol-atom' not convertible to kJ/mol-atom	2
-41.735	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-41.6	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-41.6	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
-36.598	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-35.709	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-34.913	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 Bi2Rb3
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacqrwt	-29.396	-0.304667	C2/c	2.6876	0.0279	yes
OQMD	oqmd-1435540	-31.006	-0.321351	C2/c	3.0931	0.0321	yes

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

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
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

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}
}