Si5Yb3: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, model 1); experimental median -41.3 kJ/mol-atom (n = 1); OQMD -40.886 kJ/mol-atom (oqmd-646768).
Systems: Si–Yb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -41.3 kJ/mol-atom ± 2.6 | Yb3Si5 | 298.15 | experimental | Si–Yb | [1] Brutti 2005 cites Brutti 2003 doi | Table 6, p. 7, row 12 report | ||
| -45 kJ/mol-atom | Yb3Si5 | 298.15 | model | Si–Yb | [1] Brutti 2005 | Table 6, p. 7, row 11 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 |
|---|---|---|---|---|---|---|---|---|
| -41.3 | kJ/mol-atom | 2.6 | 0.05 | 3.5 (unknown, calibrated) | 3.5 | |||
| -45 | kJ/mol-atom | 0.05 | 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-646768 | -40.886 | -0.423758 | P-62m | 3.3789 | 0.035 | 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. Brutti, G. Balducci, A. Ciccioli, G. Gigli, Thermodynamic assessment of the Yb–Si system, Calphad 29, 254-261 (2005). doi:10.1016/j.calphad.2005.06.004