Cs7O: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 1, DFT 1); Materials Project -44.374 kJ/mol-atom (mp-aaabfyzf); OQMD -43.119 kJ/mol-atom (oqmd-1632).
Systems: Cs–O
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -42.5625 kJ/mol-atom | Cs7O | 298.15 | model | CALPHAD | Cs–O | [1] Guéneau 2015 | Table 5, p. 7, row 2 report | |
| -37.475 kJ/mol-atom | Cs7O | 298.15 | DFT | DFT | Cs–O | [1] Guéneau 2015 | 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 |
|---|---|---|---|---|---|---|---|---|
| -42.5625 | kJ/mol-atom | 0.00625 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -37.475 | kJ/mol-atom | 0.00625 | 9.966 (dft, calibrated) | 9.966 |
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-aaabfyzf | -44.374 | -0.459909 | P-6m2 | 0.4033 | 0.0042 | no |
| OQMD | oqmd-1632 | -43.119 | -0.4469 | P-6m2 | 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
- C. Guéneau, J.-L. Flèche, Thermodynamic assessment of the cesium–oxygen system by coupling density functional theory and CALPHAD approaches, Calphad 49, 67-78 (2015). doi:10.1016/j.calphad.2015.02.002