AlY2: enthalpy of formation

1 accepted literature formation-enthalpy value(s) (model 1); Materials Project -30.364 kJ/mol-atom (mp-aaaaaqpy); OQMD -30.446 kJ/mol-atom (oqmd-10610).

Systems: Al–Y

Literature values

Enthalpy of formation of AlY2 reported in the literature (1)
ValuePhase as printedT (K)ClassMethodSystemSourceLocationQuote
-35 kJ/mol-atomY2AlmodelAl–Y[1] Gröbner 1995Table 1, p. 2, row 14
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.

Uncertainty budget of the literature values of AlY2
ValueUnitPrintedReadingMethod (class, basis)CompositionScatterConversionEffective
-35kJ/mol-atom0.053.9 (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.

DFT formation energy of AlY2
SourceEntrykJ/mol-atomeV/atomSpace groupE above hull (kJ/mol-atom)E above hull (eV/atom)Theoretical
Materials Projectmp-aaaaaqpy-30.364-0.314702Pnma00no
OQMDoqmd-10610-30.446-0.315556Pnma00no

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

  1. J. Gröbner, H.-L. Lukas, F. Aldinger, Thermodynamic calculations in the YAlC system, Journal of Alloys and Compounds 220, 8-14 (1995). doi:10.1016/0925-8388(94)06028-2