Ni2Yb: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (experimental 3, model 4); experimental median -30 kJ/mol-atom (n = 3); OQMD -38.261 kJ/mol-atom (oqmd-17857).
Systems: Ni–Yb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -32 kJ/mol-atom ± 4.6 | Ni2Yb | 298.15 | experimental | Vapor pressure | Ni–Yb | [1] Kardellass 2016 cites Brutti 2002 doi | Table 2, p. 5, row 17 report | |
| -30 kJ/mol-atom | Ni2Yb | 298.15 | experimental | Calorimetry | Ni–Yb | [1] Kardellass 2016 cites Brutti 2002 doi | Table 2, p. 5, row 16 report | |
| -23.3 kJ/mol-atom | Ni2Yb | 298.15 | experimental | Calorimetry | Ni–Yb | [1] Kardellass 2016 cites Berezutskii 2014 doi | Table 2, p. 5, row 19 report | |
| -37.6 kJ/mol-atom | YbNi2 | 298.15 | model | Ni–Yb | [2] Hu 2017 | p. 17 report | The enthalpy of formation of the YbNi2 phase at 298K is predicted to be -37.6 kJ/mol-atom, which is more negative than the experimental values reported by Brutti et al. [13], but very close to the lower bound of the measurement uncertainty. | |
| -33.6 kJ/mol-atom | Ni2Yb | 298.15 | model | Prediction | Ni–Yb | [1] Kardellass 2016 cites De 1988 | Table 2, p. 5, row 15 report | |
| -22.7 kJ/mol-atom | Ni2Yb | 298.15 | model | Optimization | Ni–Yb | [1] Kardellass 2016 | Table 4, p. 7, row 8 report | |
| -22.07 kJ/mol-atom | Ni2Yb | 298.15 | model | Optimization | Ni–Yb | [1] Kardellass 2016 | Table 2, p. 5, row 18 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 |
|---|---|---|---|---|---|---|---|---|
| -32 | kJ/mol-atom | 4.6 | 0.05 | 4.2 (kems_vapour, calibrated) | 4.6 | |||
| -30 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -23.3 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -37.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -33.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -22.7 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -22.07 | 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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-17857 | -38.261 | -0.396547 | Fd-3m | 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
- Yong-Jie Hu, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi et al., First-principles calculations and thermodynamic modeling of the Yb-Ni binary system, Calphad 59, 207-217 (2017). doi:10.1016/j.calphad.2017.09.004