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

Bartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Science Advances American Association for the Advancement of Science

Book Volume: 5

Article Number: eaav0693

Journal Issue: 2

DOI: 10.1126/sciadv.aav0693

Abstract

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, t, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX 3 materials (X = O 2− , F − , Cl − , Br − , I − ) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). t 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 (A 2 BB′X 6 ) 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.

Authors with CRIS profile

Luca Ghiringhelli

Involved external institutions

University of Colorado at Boulder US United States (USA) (US) Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI) DE Germany (DE) University of Michigan US United States (USA) (US)

How to cite

APA:

Bartel, C.J., Sutton, C., Goldsmith, B.R., Ouyang, R., Musgrave, C.B., Ghiringhelli, L.M., & Scheffler, M. (2019). New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances, 5(2). https://doi.org/10.1126/sciadv.aav0693

MLA:

Bartel, Christopher J., et al. "New tolerance factor to predict the stability of perovskite oxides and halides." Science Advances 5.2 (2019).

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