Bi4Cs5: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 1, DFT 1); experimental median -38.3 kJ/mol-atom (n = 1); OQMD -37.814 kJ/mol-atom (oqmd-1372721).
Systems: Bi–Cs
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -38.3 kJ/mol-atom | Bi4Cs5 | 298.15 | experimental | EMF | Bi–Cs | [1] Djaballah 2015 cites Voronin 1975 | Table 2, p. 4, row 5 report | |
| -34.933 kJ/mol-atom | Bi4Cs5 | model | CALPHAD | Bi–Cs | [1] Djaballah 2015 | Table 2, p. 4, row 7 report | ||
| -36.683 kJ/mol-atom | Bi4Cs5 | 0 | DFT | GGA | Bi–Cs | [1] Djaballah 2015 | Table 2, p. 4, row 6 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 |
|---|---|---|---|---|---|---|---|---|
| -38.3 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -34.933 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -36.683 | 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.
| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-1372721 | -37.814 | -0.391915 | C2/m | 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
- Y. Djaballah, A. Said Amer, Ş. Uğur, G. Uğur, A. Hidoussi, A. Belgacem-Bouzida, Thermodynamic description of the Bi–Cs and Bi–Tm system supported by first-principles calculations, Calphad 48, 72-78 (2015). doi:10.1016/j.calphad.2014.11.002