Figure 1.

(a) Double perovskite crystal structure with rocksalt ordering of both A- and B-site cations. Oxygen octahedral coordination around the B-site cations is explicitly shown. (b) Chemical space of the double perovskite oxides explored in the present study. Cations appearing at the A-site and/or the B-site are highlighted. (c) Matrix plot of the double perovskites bandgaps in the database³⁸ used in the present study. The abscissa and ordinate represent the A–B cation pairs of the constituent single perovskites. The matrix diagonal, shown with gray circles, represents the 53 single perovskites which were not included in the database. White circles represent the 72 compositions with either zero or negligible bandgaps, which were also not included in the database. (d) Histogram of GLLB-SC bandgaps of 1306 double perovskites used in the development of the ML model presented here.