Fig. 3: Schematic showing the details of the A, B and X-site compositions considered in the virtual space.
From: Accelerated discovery of supertetragonal perovskites with giant polarization via machine learning
Both train/test and prediction datasets incorporate the materials modified via the element mixing strategy and the structure-property relationship between c/a values and features in prediction datasets a Virtual space for ABX3 perovskites, b Electronegativity of X atom Ex, c Tolerance factor t, d A Boiling point of single substance BPA and e Ion radius of X-site element RIX. The green and blue dots represent c/a greater and less than 1.2.
