2026-06-29T08:34:42Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1948 2023-10-30T15:50:42Z openaire_data community-mcarchive

F. T. Cerqueira, Tiago Sanna, Antonio L. Marques, Miguel A. F. T. Cerqueira, Tiago Sanna, Antonio L. Marques, Miguel A. 2023-10-30 We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with reasonable convergence parameters. This dataset is then used to train a robust machine learning model capable of predicting the electron-phonon and superconducting properties based on structural, compositional, and electronic ground-state properties. Using this machine, we evaluate the transition temperature (T<sub>c</sub>) of approximately 200000 metallic compounds, all of which on the convex hull of thermodynamic stability (or close to it) to maximize the probability of synthesizability. Compounds predicted to have T<sub>c</sub> values exceeding 5 K are further validated using density-functional perturbation theory. As a result, we identify 541 compounds with T<sub>c</sub> values surpassing 10 K, encompassing a variety of crystal structures and chemical compositions. This work is complemented with a detailed examination of several interesting materials, including nitrides, hydrides, and intermetallic compounds. Particularly noteworthy is LiMoN<sub>2</sub>, which we predict to be superconducting in the stoichiometric trigonal phase, with a T<sub>c</sub> exceeding 38 K. LiMoN<sub>2</sub> has been previously synthesized in this phase, further heightening its potential for practical applications. text/plain application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 text/markdown https://doi.org/10.24435/materialscloud:qv-bq oai:materialscloud.org:1948 mcid:2023.163 eng Materials Cloud https://doi.org/10.48550/arXiv.2307.10728 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:sa-cy info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode superconductivity high-throughput density-functional perturbation theory electron-phonon coupling Sampling the materials space for conventional superconducting compounds info:eu-repo/semantics/other