2026-07-05T18:49:44Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1311 2022-04-06T09:10:45Z community-mcarchive openaire_data

L. Marques, Miguel A. Hoffmann, Noah F. T. Cerqueira, Tiago Schmidt, Jonathan L. Marques, Miguel A. 2022-04-06 We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ₃ where X and Z are metals and Y is H, B, C, N, O, and P. Our starting point are electron-phonon calculations for 384 materials performed with density-functional perturbation theory. While 40% of the materials were dynamically unstable as they exhibited imaginary frequencies, we discovered 16 compounds with Tc higher than 5 K including antiperovskites with Y=H, N, C and O. We used these results to train interpretable machine learning models to understand and further explore this family of compounds. This lead us to predict a further 44 materials with superconducting transition temperatures above 5 K, reaching a maximum of 17.8 K for PtHBe₃. Furthermore, the models give us an understanding of the mechanism of superconductivity in anti-perovskites and highlight the importance of the density of states at the Fermi level and of the mass of the Y-atom for the strength of the phonon coupling. Finally, we study in detail a few systems, uncovering some issues with previously published theoretical data. The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials, and is easily extendable to other families of compounds or physical properties. text/plain application/gzip application/gzip application/gzip application/gzip application/gzip application/gzip application/gzip application/gzip text/markdown https://doi.org/10.24435/materialscloud:6g-az oai:materialscloud.org:1311 mcid:2022.49 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:aj-44 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode electron-phonon coupling superconductivity anti-perovskites Superconductivity in antiperovskites info:eu-repo/semantics/other