BaB6: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 3); Materials Project -39.556 kJ/mol-atom (mp-aaaaabks); OQMD -39.486 kJ/mol-atom (oqmd-646731).
Systems: B–Ba
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -40.8625 kJ/mol-atom | BaB6 | 298.15 | model | B–Ba | [1] Shang 2007 | Table 3, p. 3, row 9 report | ||
| -40.8376 kJ/mol-atom | BaB6 | 298.15 | model | B–Ba | [1] Shang 2007 | Table 3, p. 3, row 11 report | ||
| -40.2307 kJ/mol-atom | BaB6 | 298.15 | model | B–Ba | [1] Shang 2007 | Table 3, p. 3, row 12 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 |
|---|---|---|---|---|---|---|---|---|
| -40.8625 | kJ/mol-atom | 5.000e-7 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.8376 | kJ/mol-atom | 5.000e-7 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.2307 | kJ/mol-atom | 5.000e-7 | 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-aaaaabks | -39.556 | -0.409972 | Pm-3m | 0 | 0 | no |
| OQMD | oqmd-646731 | -39.486 | -0.409246 | 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
- Shunli Shang, Tao Wang, Zi-Kui Liu, Thermodynamic modelling of the B–Ca, B–Sr and B–Ba systems, Calphad 31, 286-291 (2007). doi:10.1016/j.calphad.2006.11.005