New tolerance factor to predict the stability of perovskite oxides and halides

TitleNew tolerance factor to predict the stability of perovskite oxides and halides
Publication TypeJournal Article
Year of Publication2019
AuthorsBartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M
JournalScience Advances
Date Published02/2019

Published on February 1st, 2019. Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX3 materials (X = O2−, F−, Cl−, Br−, I−) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91% accuracy) and is applied to identify 23,314 new double perovskites (A2BB′X6) ranked by their probability of being stable as perovskite. This work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions. Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.


Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).. This is an open-access article distributed under the terms of the Creative Commons Attribution license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.