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. 2018 Apr 26;9:1668. doi: 10.1038/s41467-018-03821-9

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 6 — {Me′Me″}-pair combinations in the chemical space. In the Bi(Me′Me″)O₃-PT chemical space, where there are 23 cations (of different nominal valence) that can potentially occupy the Me′ or Me″ sites, we have a total of 75 possible {Me′Me″} pairs (thin black lines). However, only 13 such pairs (highlighted in dark blue line) are experimentally explored in the literature and are included in our training set. In this work, we predict and experimentally synthesize four new pairs (highlighted in red line) that are identified as potential high-temperature ferroelectric perovskites by ML. Among them, three pairs (highlighted in full red line)—{FeCo}, {NiSn}, and {CoAl}—are experimentally found to form in the perovskite structure and are identified as promising systems for further investigation. One of the pairs (dotted red line), {YbAl}, was predicted to be a promising high T_C perovskite by ML, but XRD revealed presence of secondary phases (therefore, unsuccessful)