Al3Ni2: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 4); experimental median -57.9 kJ/mol-atom (n = 3); Materials Project -59.167 kJ/mol-atom (mp-aaaaabor); OQMD -59.715 kJ/mol-atom (oqmd-18699).
Systems: Al–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -75.4 kJ/mol-atom | Al3Ni2 | 1073 | experimental | Al–Ni | [1] Chen 2011 cites Bouche 1997 | p. 5 report | Bauche et al. [37] measured the enthalpy of dissolution of Ni and Al3 Ni2 in Al bath, and the enthalpy of formation of Al3 Ni2 was derived to be -75.4 kJ/mol-atoms relative to solid Ni and liquid Al at 1073 K. | |
| -57.9 kJ/mol-atom | Al3Ni2 | 1073 | experimental | Al–Ni | [1] Chen 2011 cites Chrifi-Alaoui 2004 doi | p. 5 report | Chrifi-Alaoui et al. [16] determined the enthalpy of formation of Al3 Ni2 to be -57.9 kJ/mol-atoms relative to fcc Al and fcc Ni at 1073 K, or -54.5 kJ/mol-atoms relative to fcc Al and fcc Ni at 298 K, which is not much higher than that of Kubaschewski [19], -57.7 kJ/mol at 548 K. | |
| -57.7 kJ/mol (basis unstated) | Al3Ni2 | 548 | experimental | Al–Ni | [1] Chen 2011 cites Kubaschewski 1958 doi | p. 5 report | Chrifi-Alaoui et al. [16] determined the enthalpy of formation of Al3 Ni2 to be -57.9 kJ/mol-atoms relative to fcc Al and fcc Ni at 1073 K, or -54.5 kJ/mol-atoms relative to fcc Al and fcc Ni at 298 K, which is not much higher than that of Kubaschewski [19], -57.7 kJ/mol at 548 K. | |
| -54.5 kJ/mol-atom | Al3Ni2 | 298.15 | experimental | Al–Ni | [1] Chen 2011 cites Chrifi-Alaoui 2004 doi | p. 5 report | Chrifi-Alaoui et al. [16] determined the enthalpy of formation of Al3 Ni2 to be -57.9 kJ/mol-atoms relative to fcc Al and fcc Ni at 1073 K, or -54.5 kJ/mol-atoms relative to fcc Al and fcc Ni at 298 K, which is not much higher than that of Kubaschewski [19], -57.7 kJ/mol at 548 K. |
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 |
|---|---|---|---|---|---|---|---|---|
| -75.4 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -57.9 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -57.7 | kJ/mol (basis unstated) | 0.05 | 17.5 (unknown, calibrated) | 17.5 | ||||
| -54.5 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 |
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-aaaaabor | -59.167 | -0.613223 | P-3m1 | 0 | 0 | no |
| OQMD | oqmd-18699 | -59.715 | -0.618901 | P-3m1 | 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
- H.-L. Chen, E. Doernberg, P. Svoboda, R. Schmid-Fetzer, Thermodynamics of the Al3Ni phase and revision of the Al–Ni system, Thermochimica Acta 512, 189-195 (2011). doi:10.1016/j.tca.2010.10.005