Al2Mo: enthalpy of formation
10 accepted literature formation-enthalpy value(s) (model 10); OQMD -2.255 kJ/mol-atom (oqmd-1609942).
Systems: Al–Mo
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -22.2 kJ/mol-atom | MoAl2–C40 | model | Al–Mo | [1] Guo 2012 | Table 3, p. 8, row 4 report | |||
| -21 kJ/mol-atom | MoAl2–C40 | model | Al–Mo | [1] Guo 2012 cites Liu 2000 doi | Table 3, p. 8, row 6 report | |||
| -21 kJ/mol-atom | MoAl2-C40 | model | Al–Mo | [2] Liu 2000 | Table 5, p. 8, row 4 report | |||
| -20 kJ/mol-atom | MoAl2–C40 | model | Al–Mo | [1] Guo 2012 cites Boer 1988 | Table 3, p. 8, row 5 report | |||
| -20 kJ/mol-atom | MoAl2–C11b | model | Al–Mo | [1] Guo 2012 cites Boer 1988 | Table 3, p. 8, row 2 report | |||
| -20 kJ/mol-atom | MoAl2-C40 | model | Al–Mo | [2] Liu 2000 cites Boer 1989 | Table 5, p. 8, row 3 report | |||
| -20 kJ/mol-atom | MoAl2-C11b | model | Al–Mo | [2] Liu 2000 cites Boer 1989 | Table 5, p. 8, row 1 report | |||
| -20 kJ/mol-atom | MoAl2–C11b | model | Al–Mo | [1] Guo 2012 | Table 3, p. 8, row 1 report | |||
| -19 kJ/mol-atom | MoAl2–C11b | model | Al–Mo | [1] Guo 2012 cites Liu 2000 doi | Table 3, p. 8, row 3 report | |||
| -19 kJ/mol-atom | MoAl2-C11b | model | Al–Mo | [2] Liu 2000 | Table 5, p. 8, 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 |
|---|---|---|---|---|---|---|---|---|
| -22.2 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -21 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -21 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -20 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -19 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -19 | 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-1609942 | -2.255 | -0.023375 | P63/mmc | 28.8408 | 0.2989 | yes |
| OQMD | oqmd-1797232 | -1.389 | -0.014398 | P6222 | 29.7069 | 0.3079 | 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
- Cuiping Guo, Changrong Li, Patrick J. Masset, Zhenmin Du, A thermodynamic description of the Al–Mo–Si system, Calphad 36, 100-109 (2012). doi:10.1016/j.calphad.2011.12.003
- Y Liu, G Shao, P Tsakiropoulos, Thermodynamic reassessment of the Mo–Si and Al–Mo–Si systems, Intermetallics 8, 953-962 (2000). doi:10.1016/s0966-9795(00)00068-6