Screening stable and metastable ABO(3) perovskites using machine learning and the materials project

Key Words:CRYSTAL-STRUCTURES; FORMABILITY; PREDICTION; STABILITY; TERNARY; OXIDES
Abstract:Machine learning and Materials Project are used to investigate stable and metastable perovskite materials based on a dataset of 397 ABO(3) compounds. The best performance classification model Gradient Boosting Decision Tree (GBDT) can classify 397 compounds into 143 non-perovskites and 254 perovskites with a 94.6% accuracy over 10-fold cross-validation, which indicates that 9 descriptors are outstanding features for formability of perovskite: tolerance factor, octahedral factor, radius ratio of A to O, A-O and B-O bond length, electronegativity difference for A-O (B-O) multiplied by the radius ratio of A (B) to O, the Mendeleev numbers for A and B. Among 891 ABO(3), the GBDT model predicts that 331 have perovskite structure and the top-174 within a prob- ability >= 85%. Furthermore, based on the energy above the convex hull (E-hull), 37 thermodynamically stable ABO(3) perovskites with 0 <= E-hull < 36 meV/atom and 13 metastable perovskites with 36 <= E-hull < 70 meV/atom are predicted for further synthesis and applications.
Volume:177
Translation or Not:no