The enthalpy of formation at 0 K can reliable obtained from DFT calculations. We have shown that the simple Miedema model allows the estimation of the enthalpy of formation for Heusler compounds X2YZ with X = Fe, Co, Ni, Ru, Rh and Y = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Z = Al, Ga, Ge. The model works well for regular and inverse type of structures. Correlations plots ΔHMied./ ΔHDFT are shown below [1].
Figure 1: Enthalpy of formation ΔfHDFT obtained from DFT calculations for compounds X2YZ with Z = Al, Ga, or Ge with cubic Heusler structure vs. the enthalpy of formation (ΔfHMIE) calculated using the Miedema model.