Hf3Ni: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (model 1); Materials Project 3.481 kJ/mol-atom (mp-aaacpkik); OQMD 3.469 kJ/mol-atom (oqmd-345248).
Systems: Hf–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -1.6 kJ/mol-atom | NiHf3(L12) | 298.15 | model | Hf–Ni | [1] Ross 2018 | Table 1, p. 4, row 17 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 |
|---|---|---|---|---|---|---|---|---|
| -1.6 | kJ/mol-atom | 0.05 | 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-aaacpkik | 3.481 | 0.036078 | Pm-3m | 28.5261 | 0.2957 | yes |
| OQMD | oqmd-345248 | 3.469 | 0.035953 | Pm-3m | 28.5082 | 0.2955 | 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
- A.J. Ross, T. Gheno, P.K. Ray, M.J. Kramer, X.L. Liu, G. Lindwall et al., A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments, Thermochimica Acta 668, 142-151 (2018). doi:10.1016/j.tca.2018.08.011