Al23Ta13: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (model 1); Materials Project -23.899 kJ/mol-atom (mp-aaacrhpr).
Systems: Al–Ta
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -25.9 kJ/mol-atom | Ta39Al69 | 298.15 | model | Al–Ta | [1] Witusiewicz 2010 | Table 5, p. 11, row 2 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 |
|---|---|---|---|---|---|---|---|---|
| -25.9 | kJ/mol-atom | 5.000e-4 | 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-aaacrhpr | -23.899 | -0.2477 | R3m | 5.0447 | 0.0523 | yes |
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
- V.T. Witusiewicz, A.A. Bondar, U. Hecht, J. Zollinger, V.M. Petyukh, O.S. Fomichov et al., Experimental study and thermodynamic re-assessment of the binary Al–Ta system, Intermetallics 18, 92-106 (2010). doi:10.1016/j.intermet.2009.06.015