NbF3: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (unspecified 1); Materials Project -283.574 kJ/mol-atom (mp-aaaaacrb); OQMD -279.161 kJ/mol-atom (oqmd-11298).
Systems: F–Nb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -294.228 kJ/mol-atom | NbF3 (cr) | 298.15 | unspecified | F–Nb | [1] Capelli 2018 | Table 1, p. 3, 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 |
|---|---|---|---|---|---|---|---|---|
| -294.228 | kJ/mol-atom | 0.00125 | 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-aaaaacrb | -283.574 | -2.93905 | Pm-3m | 16.1236 | 0.1671 | no |
| OQMD | oqmd-11298 | -279.161 | -2.89331 | Pm-3m | 15.3453 | 0.159 | 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
- E. Capelli, R.J.M. Konings, Thermodynamic assessment of the niobium-fluorine system by coupling density functional theory and CALPHAD approach, Journal of Fluorine Chemistry 208, 55-64 (2018). doi:10.1016/j.jfluchem.2018.01.011