Eu2Ni17: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 2, model 2); Materials Project -6.408 kJ/mol-atom (mp-aaacqixi); OQMD -12.136 kJ/mol-atom (oqmd-30108).
Systems: Eu–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -48 kJ/mol (basis unstated) ± 4 | Ni17Eu2 | 298.15 | experimental | Effusion and EMF | Eu–Ni | [1] Kardellass 2016 cites Cignini 2003 doi | Table 7, p. 13, row 3 report | |
| -9.9 kJ/mol (basis unstated) | Ni17Eu2 | 298.15 | experimental | Calorimetry | Eu–Ni | [1] Kardellass 2016 cites Berezutskii 2014 doi | Table 7, p. 13, row 2 report | |
| -9 kJ/mol-atom | Ni17Eu2 | 298.15 | model | Optimization | Eu–Ni | [1] Kardellass 2016 | Table 4, p. 7, row 3 report | |
| -9 kJ/mol (basis unstated) | Ni17Eu2 | model | Optimization | Eu–Ni | [1] Kardellass 2016 | Table 7, p. 13, row 1 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 |
|---|---|---|---|---|---|---|---|---|
| -48 | kJ/mol (basis unstated) | 4 | 0.05 | 37.8 (kems_vapour, calibrated) | 37.8 | |||
| -9.9 | kJ/mol (basis unstated) | 0.05 | 28.8 (solution_reaction_calorimetry, calibrated) | 28.8 | ||||
| -9 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -9 | kJ/mol (basis unstated) | 0.05 | 35.1 (model_calculated, calibrated) | 35.1 |
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-aaacqixi | -6.408 | -0.066415 | P6_3/mmc | 1.1814 | 0.0122 | no |
| OQMD | oqmd-30108 | -12.136 | -0.125779 | P63/mmc | 1.2124 | 0.0126 | 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