CsO2: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (experimental 1, model 2, DFT 3, unspecified 2); experimental median -78.3 kJ/mol-atom (n = 1); Materials Project -94.541 kJ/mol-atom (mp-aaaaacdl); OQMD -103.292 kJ/mol-atom (oqmd-6963).
Systems: Cs–O
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -78.3 kJ/mol-atom | CsO2 | 298.15 | experimental | Cs–O | [1] Guéneau 2015 cites Knights 1979 doi | Table 5, p. 7, row 34 report | ||
| -95.4 kJ/mol-atom | CsO2 | 298.15 | model | Cs–O | [1] Guéneau 2015 cites SGTE doi | Table 5, p. 7, row 32 report | ||
| -80.4667 kJ/mol-atom | CsO2 | 298.15 | model | CALPHAD | Cs–O | [1] Guéneau 2015 | Table 5, p. 7, row 35 report | |
| -129.533 kJ/mol-atom | CsO2 | 0 | DFT | DFT | Cs–O | [1] Guéneau 2015 cites Jain 2010 doi | Table 5, p. 7, row 29 report | |
| -117.067 kJ/mol-atom | CsO2 | 0 | DFT | DFT | Cs–O | [1] Guéneau 2015 cites Brillant 2009 | Table 5, p. 7, row 30 report | |
| -84.2667 kJ/mol-atom | CsO2 | 298.15 | DFT | DFT | Cs–O | [1] Guéneau 2015 | Table 5, p. 7, row 28 report | |
| -95.4 kJ/mol-atom | CsO2 | 298.15 | unspecified | Cs–O | [1] Guéneau 2015 cites Lamoreaux 1984 doi | Table 5, p. 7, row 33 report | ||
| -77.7 kJ/mol-atom | CsO2 | 298.15 | unspecified | Cs–O | [1] Guéneau 2015 cites Cordfunke 1990 | Table 5, p. 7, row 31 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-atom | 0.01667 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -95.4 | kJ/mol-atom | 0.01667 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -80.4667 | kJ/mol-atom | 0.01667 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -129.533 | kJ/mol-atom | 0.01667 | 9.966 (dft, calibrated) | 9.966 | ||||
| -117.067 | kJ/mol-atom | 0.01667 | 9.966 (dft, calibrated) | 9.966 | ||||
| -84.2667 | kJ/mol-atom | 0.01667 | 9.966 (dft, calibrated) | 9.966 | ||||
| -95.4 | kJ/mol-atom | 0.01667 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -77.7 | kJ/mol-atom | 0.01667 | 3.5 (unknown, calibrated) | 3.5 |
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-aaaaacdl | -94.541 | -0.979847 | I4/mmm | 0 | 0 | no |
| OQMD | oqmd-6963 | -103.292 | -1.07055 | I4/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
- 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