Ga3Nb: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, model 1); Materials Project -29.762 kJ/mol-atom (mp-aaaaacxx); OQMD -29.551 kJ/mol-atom (oqmd-30302).
Systems: Ga–Nb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -38.5 per mol-atom ± 3 | Ga3Nb | 298.15 | experimental | Calorimetry | Ga–Nb | [1] Tamim 2023 cites Belgacem-Bouzida 2016 | Table 2, p. 8, row 3 report | |
| -26.911 kJ/mol-atom | Ga3Nb | 298.15 | model | Ga–Nb | [1] Tamim 2023 | Table 2, p. 8, row 4 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 |
|---|---|---|---|---|---|---|---|---|
| -38.5 | per mol-atom | 3 | 0.05 | unit 'per mol-atom' not convertible to kJ/mol-atom | 3 | |||
| -26.911 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 |
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-aaaaacxx | -29.762 | -0.308465 | I4/mmm | 0 | 0 | no |
| OQMD | oqmd-30302 | -29.551 | -0.306275 | 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
- Rkia Tamim, Olivier Rapaud, Rémy Boulesteix, Alexandre Maître, Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system, Calphad 82, 102596 (2023). doi:10.1016/j.calphad.2023.102596