Ge3Ni5: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, DFT 1); experimental median -37 kJ/mol-atom (n = 1); Materials Project -30.009 kJ/mol-atom (mp-aaaaaccy); OQMD -31.355 kJ/mol-atom (oqmd-647287).
Systems: Ge–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -37 kJ/mol-atom | εNi5Ge3 (Ni5Ge3) | 298.15 | experimental | Calorimetry | Ge–Ni | [1] Jin 2012 | Table 1, p. 2, row 12 report | |
| -33.8 kJ/mol-atom | ε'Ni5Ge3 | 0 | DFT | DFT | Ge–Ni | [1] Jin 2012 | Table 1, p. 2, row 6 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 |
|---|---|---|---|---|---|---|---|---|
| -37 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -33.8 | kJ/mol-atom | 0.05 | 3.929 (dft, calibrated) | 3.929 |
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-aaaaaccy | -30.009 | -0.311024 | C2/c | 0 | 0 | yes |
| OQMD | oqmd-647287 | -31.355 | -0.324977 | C2 | 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
- Shan Jin, Christian Leinenbach, Jiang Wang, Liliana I. Duarte, Simona Delsante, Gabriella Borzone et al., Thermodynamic study and re-assessment of the Ge-Ni system, Calphad 38, 23-34 (2012). doi:10.1016/j.calphad.2012.03.003