The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A2BX6

Abstract

In this paper, we report a comprehensive and systematic study for predicting the formability of double halide perovskites. Besides the tolerance factor, several complementary criteria for the formation and lattice distortion have been developed and compared with a throughout multivariate technique based on the principal component analysis (PCA) and the partial least square (PLS) methods. Some empirical equations expressing the relationships between the different ionic radii and the electronegativities and the lattice constants of double halide perovskites have been found.