Fig. 2: DFT and cluster expansion energetics.
From: Prediction of structure and cation ordering in an ordered normal-inverse double spinel
Composition-dependent mixing enthalpies computed using DFT calculations and fitted using the cluster expansion-based effective Hamiltonian approach for a Mg(AlxIn1−x)2O4, b Mg(GaxIn1−x)2O4, and c Mg(AlxGa1−x)2O4 chemistries. The insets in a–c provide a comparison of the DFT-computed and the cluster expansion-fitted mixing enthalpies. d Atomic structure of the only stable MgAlGaO4 structure (space group P4122) identified in c with a negative enthalpy of mixing. Octahedral and tetrahedral atomic coordination environments are identified via the polyhedra.
