CaO: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (model 5, DFT 1); Materials Project -318.981 kJ/mol-atom (mp-aaaaadwf); OQMD -308.324 kJ/mol-atom (oqmd-1443085).
Systems: Ca–O
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -317.55 kJ/mol-atom | CaO(cr) | 298.15 | model | Ca–O | [1] Deffrennes 2020 cites Chase 1998 | Table 3, p. 17, row 6 report | ||
| -317.55 kJ/mol-atom | CaO(cr) | 298.15 | model | Ca–O | [1] Deffrennes 2020 cites Lindberg 2009 doi | Table 3, p. 17, row 3 report | ||
| -317.3 kJ/mol-atom | CaO(cr) | 298.15 | model | Ca–O | [1] Deffrennes 2020 | Table 3, p. 17, row 1 report | ||
| -317 kJ/mol-atom | CaO(cr) | 298.15 | model | Ca–O | [1] Deffrennes 2020 cites Liang 2018 doi | Table 3, p. 17, row 2 report | ||
| -317 kJ/mol-atom ± 0.75 | CaO(cr) | 298.15 | model | Ca–O | [1] Deffrennes 2020 cites Liang 2018 doi | Table 3, p. 17, row 4 report | ||
| -317.3 kJ/mol-atom | CaO(cr) | 298.15 | DFT | Ca–O | [1] Deffrennes 2020 cites Pisch | Table 3, p. 17, 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 |
|---|---|---|---|---|---|---|---|---|
| -317.55 | kJ/mol-atom | 0.025 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -317.55 | kJ/mol-atom | 0.025 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -317.3 | kJ/mol-atom | 0.025 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -317 | kJ/mol-atom | 0.025 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -317 | kJ/mol-atom | 0.75 | 0.25 | 3.9 (model_calculated, calibrated) | 3.9 | |||
| -317.3 | kJ/mol-atom | 0.025 | 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-aaaaadwf | -318.981 | -3.30602 | Fm-3m | 0 | 0 | no |
| OQMD | oqmd-1443085 | -308.324 | -3.19557 | Pca21 | 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
- Guillaume Deffrennes, Noël Jakse, Cecilia M.S. Alvares, Ioana Nuta, Alain Pasturel, Alexandra Khvan et al., Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2, Calphad 69, 101764 (2020). doi:10.1016/j.calphad.2020.101764