Publication date: Apr 06, 2022
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.
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README.txt
MD5md5:feadc9d12c02ca3decb0034bcf6a9030
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2.5 KiB | Description of the contents |
LDA_TRAINING.tar.gz
MD5md5:74829c4af8d20ff991cf4477e49bcdb3
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576.1 MiB | LDA calculations for the training set (4x4x4 q-points) for dynamically stable compounds |
LDA_TRAINING_IMAG.tar.gz
MD5md5:b99963072e91764a2994286ca84441fe
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417.6 MiB | LDA calculations for the training set (4x4x4 q-points) for dynamically unstable compounds |
LDA_VALIDATION.tar.gz
MD5md5:85ceb509fee1a618e94e1f03b00f05bb
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284.4 MiB | LDA calculations for the validation set (4x4x4 q-points) for dynamically stable compounds |
LDA_VALIDATION_IMAG.tar.gz
MD5md5:f07f1ebc8e9a398ec2e4d63595a44060
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1.2 GiB | LDA calculations for the validation set (4x4x4 q-points) for dynamically unstable compounds |
LDA_QPT8.tar.gz
MD5md5:7c8c4f05e3d414bee86e2e69caf237e1
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87.5 MiB | LDA calculations for selected compounds with 8x8x8 q-points |
PBE_DONE.tar.gz
MD5md5:f80202cdd0bbe526b22f98180ad6324e
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82.9 MiB | PBE calculations for selected compounds (4x4x4 q-points) for dynamically stable compounds |
PBE_IMAG.tar.gz
MD5md5:f27c52252704d4092da1b520753a07e6
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36.5 MiB | PBE calculations for selected compounds (4x4x4 q-points) for dynamically unstable compounds |
PBE_QPT8.tar.gz
MD5md5:5d9e08ee73c05c30f03753b7f590f6a6
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47.6 MiB | PBE calculations for selected compounds with 8x8x8 q-points |
2022.49 (version v1) [This version] | Apr 06, 2022 | DOI10.24435/materialscloud:6g-az |