DyPd: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (model 1); Materials Project -86.405 kJ/mol-atom (mp-aaaaadhq); OQMD -89.821 kJ/mol-atom (oqmd-29907).
Systems: Dy–Pd
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -80.946 kJ/mol-atom | PdDy | 298.15 | model | Optimization | Dy–Pd | [1] Kardellass 2020 cites Du 2000 doi | Table 3, p. 5, row 25 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 |
|---|---|---|---|---|---|---|---|---|
| -80.946 | kJ/mol-atom | 5.000e-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-aaaaadhq | -86.405 | -0.895528 | Pm-3m | 0 | 0 | no |
| OQMD | oqmd-29907 | -89.821 | -0.930927 | 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
- Said Kardellass, Colette Servant, Isabelle Drouelle, Fatima Zahra Chrifi-Alaoui, Mohamed Idbenali, Alyen Abahazem et al., Calphad-type assessment of the Pd-Yb binary system supported by first-principles calculations – Part II: Results, Materials Today: Proceedings 24, 140-150 (2020). doi:10.1016/j.matpr.2019.08.196