Tiago F. T. Cerqueira^1*, Antonio Sanna^2*, Miguel A. L. Marques^3*

1 CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

2 Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

3 Research Center Future Energy Materials and Systems of the University Alliance Ruhr and Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, Universitätsstraße 150, D-44801 Bochum, Germany

* Corresponding authors emails: tiagoc@uc.pt, antonio.sanna@mpi-halle.mpg.de, miguel.marques@rub.de

DOI10.24435/materialscloud:qv-bq [version v1]

Publication date: Oct 30, 2023

How to cite this record

Tiago F. T. Cerqueira, Antonio Sanna, Miguel A. L. Marques, Sampling the materials space for conventional superconducting compounds, Materials Cloud Archive 2023.163 (2023), https://doi.org/10.24435/materialscloud:qv-bq

Description

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_c) 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_c values exceeding 5 K are further validated using density-functional perturbation theory. As a result, we identify 541 compounds with T_c 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 LiMoN₂, which we predict to be superconducting in the stoichiometric trigonal phase, with a T_c exceeding 38 K. LiMoN₂ has been previously synthesized in this phase, further heightening its potential for practical applications.

Materials Cloud sections using this data

Files

File name	Size	Description
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batch-h.tar.bz2 MD5md5:c9739508448664a4628116acc2c86912	3.0 GiB	Espresso calculations - each batch contains 500 materials
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batch-j.tar.bz2 MD5md5:b1ab88ba69dd299b99550700e628d46d	2.9 GiB	Espresso calculations - each batch contains 500 materials
batch-k.tar.bz2 MD5md5:d4f879b6d33864777b08380c61cdb8ab	2.8 GiB	Espresso calculations - each batch contains 500 materials
batch-l.tar.bz2 MD5md5:dda7c023c250a343f7de7753de6ed67c	2.8 GiB	Espresso calculations - each batch contains 500 materials
batch-m.tar.bz2 MD5md5:0bbecf3bf187552fbd4a76e92f926ce3	2.8 GiB	Espresso calculations - each batch contains 500 materials
batch-n.tar.bz2 MD5md5:94adedd49761a0a02d603f02f6b64869	2.9 GiB	Espresso calculations - each batch contains 500 materials
batch-o.tar.bz2 MD5md5:7a5fe557d8f0aae014a5fad7e1050359	2.8 GiB	Espresso calculations - each batch contains 500 materials
batch-p.tar.bz2 MD5md5:a2b8ca9b8116879ac41a984f738a1980	2.4 GiB	Espresso calculations - each batch contains 500 materials
batch-q.tar.bz2 MD5md5:f8a9e53bcc73de5a893ffd8134ebc2fd	1.1 GiB	Espresso calculations - each batch contains 500 materials

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

superconductivity high-throughput density-functional perturbation theory electron-phonon coupling