EuNi5: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); Materials Project -12.017 kJ/mol-atom (mp-aaaabhad); OQMD -21.135 kJ/mol-atom (oqmd-30109).
Systems: Eu–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -15.6 kJ/mol (basis unstated) | Ni5Eu | 298.15 | experimental | Calorimetry | Eu–Ni | [1] Kardellass 2016 cites Berezutskii 2014 doi | Table 7, p. 13, row 5 report | |
| -14.47 kJ/mol-atom | Ni5Eu | 298.15 | model | Optimization | Eu–Ni | [1] Kardellass 2016 | Table 4, p. 7, row 6 report | |
| -14.47 kJ/mol (basis unstated) | Ni5Eu | model | Optimization | Eu–Ni | [1] Kardellass 2016 | Table 7, p. 13, 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 |
|---|---|---|---|---|---|---|---|---|
| -15.6 | kJ/mol (basis unstated) | 0.05 | 19.2 (solution_reaction_calorimetry, calibrated) | 19.2 | ||||
| -14.47 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -14.47 | kJ/mol (basis unstated) | 0.005 | 23.4 (model_calculated, calibrated) | 23.4 |
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-aaaabhad | -12.017 | -0.124544 | P6/mmm | 0 | 0 | no |
| OQMD | oqmd-30109 | -21.135 | -0.219046 | P6/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
- Saïd Kardellass, Colette Servant, Najim Selhaoui, Thermodynamic description of the Ni–Yb and Ni–Eu binary systems, J Therm Anal Calorim 125, 255-269 (2016). doi:10.1007/s10973-016-5380-3