Mo2Zr: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 2, DFT 1); Materials Project -13.443 kJ/mol-atom (mp-aaaaadav); OQMD -13.282 kJ/mol-atom (oqmd-17718).
Systems: Mo–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -9.3 kJ/mol-atom | Mo2Zr (Laves_c15) | model | Mo–Zr | [1] Pérez 2003 cites Brewer 1980 | Table 2, p. 7, row 1 report | |||
| -7.49 kJ/mol-atom | Mo2Zr (Laves_c15) | 298.15 | model | Miedema’s method | Mo–Zr | [1] Pérez 2003 cites De 1988 | Table 2, p. 7, row 2 report | |
| -13.48 kJ/mol-atom | Mo2Zr (Laves_c15) | DFT | FP-LMTO | Mo–Zr | [1] Pérez 2003 | Table 2, p. 7, row 3 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 |
|---|---|---|---|---|---|---|---|---|
| -9.3 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -7.49 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -13.48 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 |
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-aaaaadav | -13.443 | -0.139329 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-17718 | -13.282 | -0.137657 | Fd-3m | 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
- Rosa Jerlerud Pérez, Bo Sundman, Thermodynamic assessment of the Mo–Zr binary phase diagram, Calphad 27, 253-262 (2003). doi:10.1016/j.calphad.2003.09.003