Ni7Sc2: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (model 7); Materials Project -37.558 kJ/mol-atom (mp-aaacqdim); OQMD -39.527 kJ/mol-atom (oqmd-1799157).
Systems: Ni–Sc
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -33 kJ/mol-atom | Ni7Sc2 | 298.15 | model | Interpolation | Ni–Sc | [1] Kardellass 2013 | Table 2, p. 3, row 4 report | |
| -33 kJ/mol-atom | Sc2Ni7 | 298.15 | model | Interpolation | Ni–Sc | [2] Zhu 2015 cites Kardellass 2013 doi | Table 2, p. 3, row 5 report | |
| -27.129 kJ/mol-atom | Sc2Ni7 | 298.15 | model | Associate model | Ni–Sc | [2] Zhu 2015 | Table 2, p. 3, row 8 report | |
| -25.75 kJ/mol-atom | Ni7Sc2 | 298.15 | model | Optimization | Ni–Sc | [1] Kardellass 2013 | Table 2, p. 3, row 6 report | |
| -24.45 kJ/mol-atom | Ni7Sc2 | 298.15 | model | Optimization | Ni–Sc | [1] Kardellass 2013 | Table 2, p. 3, row 5 report | |
| -24.319 kJ/mol-atom | Sc2Ni7 | 298.15 | model | Kaptay model | Ni–Sc | [2] Zhu 2015 cites Kardellass 2013 doi | Table 2, p. 3, row 7 report | |
| -23.019 kJ/mol-atom | Sc2Ni7 | 298.15 | model | Redich–Kister model | Ni–Sc | [2] Zhu 2015 cites Kardellass 2013 doi | Table 2, p. 3, 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 |
|---|---|---|---|---|---|---|---|---|
| -33 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -33 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -27.129 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -25.75 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -24.45 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -24.319 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -23.019 | kJ/mol-atom | 5.000e-4 | 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-aaacqdim | -37.558 | -0.389259 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-1799157 | -39.527 | -0.409667 | C2/m | 0 | 0 | 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
- 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
- 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