PdYb: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (experimental 1, model 6, DFT 1); experimental median -66 kJ/mol-atom (n = 1); OQMD -83.728 kJ/mol-atom (oqmd-17987).
Systems: Pd–Yb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -66 kJ/mol-atom ± 3 | PdYb | 1029.5 | experimental | KEML/KEMS* | Pd–Yb | [1] Kardellass 2020 cites Ciccioli 2016 doi | Table 3, p. 5, row 33 report | |
| -90.954 kJ/mol-atom | PdYb | 298.15 | model | Prediction | Pd–Yb | [1] Kardellass 2020 cites De 2014 | Table 3, p. 5, row 32 report | |
| -80.8323 kJ/mol-atom | PdYb | 298.15 | model | Optimization R-K | Pd–Yb | [1] Kardellass 2020 | Table 3, p. 5, row 27 report | |
| -80.832 kJ/mol-atom | PdYb | 298.15 | model | Optimization R-K | Pd–Yb | [1] Kardellass 2020 | Table 3, p. 5, row 28 report | |
| -75.6454 kJ/mol-atom | PdYb | 298.15 | model | Optimization K | Pd–Yb | [1] Kardellass 2020 | Table 3, p. 5, row 29 report | |
| -75.6029 kJ/mol-atom | PdYb | 298.15 | model | Optimization K | Pd–Yb | [1] Kardellass 2020 | Table 3, p. 5, row 30 report | |
| -54 kJ/mol-atom | PdYb | 298.15 | model | Prediction | Pd–Yb | [1] Kardellass 2020 cites Ivanov 2011 doi | Table 3, p. 5, row 31 report | |
| -83.45 kJ/mol-atom | PdYb | 298.15 | DFT | Ab-initio | Pd–Yb | [1] Kardellass 2020 | Table 3, p. 5, row 34 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 |
|---|---|---|---|---|---|---|---|---|
| -66 | kJ/mol-atom | 3 | 5.000e-5 | 4.2 (kems_vapour, calibrated) | 4.2 | |||
| -90.954 | kJ/mol-atom | 5.000e-5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -80.8323 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -80.832 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -75.6454 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -75.6029 | kJ/mol-atom | 5.000e-7 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -54 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -83.45 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 |
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-17987 | -83.728 | -0.867783 | Pm-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
- 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