DyB12: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 1, DFT 1); Materials Project -24.129 kJ/mol-atom (mp-aaackujk); OQMD -24.171 kJ/mol-atom (oqmd-28341).
Systems: B–Dy
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -24.212 kJ/mol-atom | DyB12 | 298.15 | model | Optimization | B–Dy | [1] Li 2020 | Table 2, p. 25, row 25 report | |
| 24.038 kJ/mol-atom | DyB12 | 298.15 | DFT | First-principle calculation | B–Dy | [1] Li 2020 cites ref. 30 | Table 2, p. 25, row 24 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 |
|---|---|---|---|---|---|---|---|---|
| -24.212 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 24.038 | kJ/mol-atom | 5.000e-4 | 9.966 (dft, calibrated) | 9.966 |
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-aaackujk | -24.129 | -0.250081 | Fm-3m | 0 | 0 | no |
| OQMD | oqmd-28341 | -24.171 | -0.250514 | Fm-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
- S. Li, M.H. Rong, L. Xu, Q. Wei, J. Wang, G.H. Rao et al., Thermodynamic assessment of the RE-B (RE = Ce, Dy, Lu) binary systems, Calphad 68, 101740 (2020). doi:10.1016/j.calphad.2020.101740