BiNa3: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 2, model 1); experimental median -54.25 kJ/mol-atom (n = 2); Materials Project -35.636 kJ/mol-atom (mp-aaaabpes); OQMD -45.638 kJ/mol-atom (oqmd-2053479).
Systems: Bi–Na
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -56 kJ/mol-atom | BiNa3(s) | 298.15 | experimental | Bi–Na | [1] Liu 2013 cites Foster 1967 | Table 5, p. 7, row 6 report | ||
| -52.5 kJ/mol-atom | BiNa3(s) | 298.15 | experimental | Bi–Na | [1] Liu 2013 cites Seith 1937 | Table 5, p. 7, row 7 report | ||
| -57.325 kJ/mol-atom | BiNa3(s) | model | Bi–Na | [1] Liu 2013 | Table 5, p. 7, 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.
| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---|---|---|---|---|---|---|---|---|
| -56 | kJ/mol-atom | 0.0125 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -52.5 | kJ/mol-atom | 0.0125 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -57.325 | kJ/mol-atom | 0.0125 | 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-aaaabpes | -35.636 | -0.369344 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-2053479 | -45.638 | -0.47301 | P-3c1 | 0 | 0 | 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
- 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