Ni5Sc: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (model 8); Materials Project -27.346 kJ/mol-atom (mp-aaabgmez); OQMD -27.824 kJ/mol-atom (oqmd-17797).
Systems: Ni–Sc
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -29 kJ/mol-atom | ScNi5 | 298.15 | model | Miedema model | Ni–Sc | [1] Zhu 2015 cites F 1988 | Table 2, p. 3, row 1 report | |
| -29 kJ/mol-atom | Ni5Sc | 298.15 | model | Prediction (Miedema model) | Ni–Sc | [2] Kardellass 2013 cites F 1988 | Table 2, p. 3, row 1 report | |
| -20.614 kJ/mol-atom | ScNi5 | 298.15 | model | Associate model | Ni–Sc | [1] Zhu 2015 | Table 2, p. 3, row 4 report | |
| -19.6 kJ/mol-atom | Ni5Sc | 298.15 | model | Optimization | Ni–Sc | [2] Kardellass 2013 | Table 2, p. 3, row 3 report | |
| -19.126 kJ/mol-atom | Ni5Sc | 298.15 | model | Optimization | Ni–Sc | [2] Kardellass 2013 | Table 2, p. 3, row 2 report | |
| -18.068 kJ/mol-atom | ScNi5 | 298.15 | model | Kaptay model | Ni–Sc | [1] Zhu 2015 cites Kardellass 2013 doi | Table 2, p. 3, row 3 report | |
| -17.594 kJ/mol-atom | ScNi5 | 298.15 | model | Redich–Kister model | Ni–Sc | [1] Zhu 2015 cites Kardellass 2013 doi | Table 2, p. 3, row 2 report | |
| -17.59 kJ/mol-atom | Ni5Sc | 298.15 | model | Optimization | Ni–Sc | [3] Kardellass 2016 cites Kardellass 2013 doi | Table 4, p. 7, row 7 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 |
|---|---|---|---|---|---|---|---|---|
| -29 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -29 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20.614 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -19.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -19.126 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -18.068 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -17.594 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -17.59 | kJ/mol-atom | 0.005 | 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-aaabgmez | -27.346 | -0.283421 | P6/mmm | 0.8224 | 0.0085 | no |
| OQMD | oqmd-17797 | -27.824 | -0.288381 | Cmmm | 1.83 | 0.019 | 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
- Daiman Zhu, Changrong Li, Cuiping Guo, Zhenmin Du, Junqin Li, Thermodynamic assessment of the Ni–Sc binary system, Calphad 48, 106-112 (2015). doi:10.1016/j.calphad.2014.11.005
- S. Kardellass, C. Servant, N. Selhaoui, A. Iddaoudi, M. Ait Amar, L. Bouirden, Thermodynamic description of the Ni–Sc system, Calphad 42, 59-65 (2013). doi:10.1016/j.calphad.2013.07.003
- 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