MnC: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 2, DFT 1); OQMD 6.813 kJ/mol-atom (oqmd-1228614).
Systems: C–Mn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| 0 kJ/mol-atom | MnC | 298.15 | model | C–Mn | [1] Djurovic 2010 | Table 5, p. 6, row 3 report | ||
| 0.251 kJ/mol-atom | MnC | 298.15 | model | C–Mn | [1] Djurovic 2010 cites Huang 1990 | Table 5, p. 6, row 2 report | ||
| 24.5 kJ/mol-atom | MnC | 298.15 | DFT | ab initio | C–Mn | [1] Djurovic 2010 | Table 5, p. 6, 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 |
|---|---|---|---|---|---|---|---|---|
| 0 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 0.251 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 24.5 | kJ/mol-atom | 0.05 | 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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-1228614 | 6.813 | 0.070617 | P-6m2 | 12.6738 | 0.1314 | 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
- Dejan Djurovic, Bengt Hallstedt, Jörg von Appen, Richard Dronskowski, Thermodynamic assessment of the Mn–C system, Calphad 34, 279-285 (2010). doi:10.1016/j.calphad.2010.05.002