ReB2: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 3); Materials Project -41.281 kJ/mol-atom (mp-aaaaacqf); OQMD -40.537 kJ/mol-atom (oqmd-4449).
Systems: B–Re
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -43.1 kJ/mol-atom | ReB2 | model | FP calculation | B–Re | [1] Yang 2010 cites Gou 2009 | Table 2, p. 3, row 23 report | ||
| -40 kJ/mol-atom | ReB2 | model | This work | B–Re | [1] Yang 2010 | Table 2, p. 3, row 26 report | ||
| -28 kJ/mol-atom | ReB2 | model | Estimation | B–Re | [1] Yang 2010 cites Boer 1989 | Table 2, p. 3, 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 |
|---|---|---|---|---|---|---|---|---|
| -43.1 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -28 | kJ/mol-atom | 0.5 | 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-aaaaacqf | -41.281 | -0.42785 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-4449 | -40.537 | -0.42014 | P63/mmc | 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
- Ying Yang, Shuanglin Chen, Y. Austin Chang, Thermodynamic modeling of the Re–Si–B system, Intermetallics 18, 51-56 (2010). doi:10.1016/j.intermet.2009.06.003