BiNa: enthalpy of formation
5 accepted literature formation-enthalpy value(s) (experimental 4, model 1); experimental median -39.75 kJ/mol-atom (n = 3); Materials Project -28.197 kJ/mol-atom (mp-aaaabhxs); OQMD -35.373 kJ/mol-atom (oqmd-28744).
Systems: Bi–Na
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -78.3 kJ/mol (basis unstated) | BiNa | 298.15 | experimental | direct reaction calorimetry | Bi–Na | [1] Liu 2013 cites Seith 1937 | p. 2 report | The enthalpies of formation of BiNa at 298 K were reported to be -78.3 kJ/mol, relative to pure liquids, from direct reaction calorimetry by Seith and Kubaschewski [43] and Kubaschewski and Catterall [44]. |
| -41.6 kJ/mol-atom | BiNa(s) | 298.15 | experimental | Bi–Na | [1] Liu 2013 cites Iwase 1984 | Table 5, p. 7, row 3 report | ||
| -39.75 kJ/mol-atom | BiNa(s) | 298.15 | experimental | Bi–Na | [1] Liu 2013 cites Foster 1967 | Table 5, p. 7, row 2 report | ||
| -39.15 kJ/mol-atom | BiNa(s) | 298.15 | experimental | Bi–Na | [1] Liu 2013 cites Seith 1937 | Table 5, p. 7, row 4 report | ||
| -42.45 kJ/mol-atom | BiNa(s) | model | Bi–Na | [1] Liu 2013 | Table 5, p. 7, row 1 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.
| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---|---|---|---|---|---|---|---|---|
| -78.3 | kJ/mol (basis unstated) | 0.05 | 6.4 (solution_reaction_calorimetry, calibrated) | 6.4 | ||||
| -41.6 | kJ/mol-atom | 0.025 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -39.75 | kJ/mol-atom | 0.025 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -39.15 | kJ/mol-atom | 0.025 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -42.45 | kJ/mol-atom | 0.025 | 3.9 (model_calculated, calibrated) | 3.9 |
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.
| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaaabhxs | -28.197 | -0.292242 | P4/mmm | 0 | 0 | no |
| OQMD | oqmd-28744 | -35.373 | -0.366611 | P4/mmm | 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
- Yajun Liu, Zhitao Kang, Jiang Wang, Thermodynamic basis and related phase equilibria for Bi–Li and Bi–Na binary systems, Thermochimica Acta 558, 53-60 (2013). doi:10.1016/j.tca.2013.01.029