HoNi: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 2, model 4); experimental median -45.15 kJ/mol-atom (n = 2); Materials Project -45.179 kJ/mol-atom (mp-aaaaarop); OQMD -45.907 kJ/mol-atom (oqmd-18379).
Systems: Ho–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -48.6 kJ/mol-atom ± 0.77 | HoNi | 1476 | experimental | DSC | Ho–Ni | [1] Kardellass 2015 cites Gozzi 2005 doi | Table 3, p. 4, row 12 report | |
| -41.7 kJ/mol-atom ± 1.4 | HoNi | 1476 | experimental | DSC | Ho–Ni | [1] Kardellass 2015 cites Guo 1998 doi | Table 3, p. 4, row 11 report | |
| -48.8 kJ/mol-atom | HoNi | 298.15 | model | Interpolation | Ho–Ni | [1] Kardellass 2015 | Table 3, p. 4, row 13 report | |
| -48.23 kJ/mol-atom | HoNi | 298.15 | model | Optimization | Ho–Ni | [1] Kardellass 2015 | Table 3, p. 4, row 14 report | |
| -48.23 kJ/mol-atom | NiHo | 298.15 | model | Optimization | Ho–Ni | [2] Kardellass 2016 cites Kardellass 2015 doi | Table 4, p. 7, row 13 report | |
| -45 kJ/mol-atom | HoNi | 298.15 | model | Prediction | Ho–Ni | [1] Kardellass 2015 cites de Boer FR 1989 | Table 3, p. 4, row 10 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 |
|---|---|---|---|---|---|---|---|---|
| -48.6 | kJ/mol-atom | 0.77 | 0.05 | 2 (dsc_dta, prior) | 2 | |||
| -41.7 | kJ/mol-atom | 1.4 | 0.05 | 2 (dsc_dta, prior) | 2 | |||
| -48.8 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -48.23 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -48.23 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -45 | kJ/mol-atom | 0.5 | 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-aaaaarop | -45.179 | -0.468249 | Pnma | 0 | 0 | no |
| OQMD | oqmd-18379 | -45.907 | -0.47579 | Pnma | 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
- S. Kardellass, C. Servant, N. Selhaoui, Thermodynamic description of the holmium–nickel system, J Therm Anal Calorim 119, 1225-1234 (2015). doi:10.1007/s10973-014-4189-1
- 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