Marnik Bercx^1*, Samuel Poncé^2,3*, Yiming Zhang², Giovanni Trezza⁴, Amir Ghorbani Ghezeljehmeidan⁵, Lorenzo Bastonero⁶, Junfeng Qiao⁷, Fabian O. von Rohr⁸, Giovanni Pizzi¹, Eliodoro Chiavazzo⁴, Nicola Marzari^1,6,7

1 PSI Center for Scientific Computing, Theory, and Data, and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 5232 Villigen PSI, Switzerland

2 European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, Belgium

3 WEL Research Institute, Avenue Pasteur 6, 1300 Wavre, Belgium

4 Department of Energy, Politecnico di Torino, Italy

5 Electronic Components, Technology and Materials (ECTM), TU Delft, The Netherlands

6 Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, 28359 Bremen, Germany

7 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

8 Department of Quantum Matter Physics, University of Geneva, 24 Quai Ernest-Ansermet, 1211 Geneva, Switzerland

* Corresponding authors emails: marnik.bercx@psi.ch, samuel.ponce@uclouvain.be

DOI10.24435/materialscloud:c8-gs [version v1]

Publication date: Mar 13, 2025

How to cite this record

Marnik Bercx, Samuel Poncé, Yiming Zhang, Giovanni Trezza, Amir Ghorbani Ghezeljehmeidan, Lorenzo Bastonero, Junfeng Qiao, Fabian O. von Rohr, Giovanni Pizzi, Eliodoro Chiavazzo, Nicola Marzari, Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, Materials Cloud Archive 2025.39 (2025), https://doi.org/10.24435/materialscloud:c8-gs

Description

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature Tc for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest Tc, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality dataset for the most promising 240 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 110 of these, we also provide anisotropic Migdal-Eliashberg superconducting gaps and critical temperatures. The approach is remarkably successful in finding known superconductors, and we find 24 unknown ones with a predicted anisotropic Tc above 10 K. Among them, we identify a possible double gap superconductor (p-doped BaB2), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu3C, all exhibiting significant Tc. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:d5292eac81b0eac2a94f7f88679f3268	8.7 KiB	More extensive description of the contents of this Archive
super-screening.aiida MD5md5:ed6b6b19c52cfbc949e6b56aff560719 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	17.5 GiB	AiiDA archive with the main QE and EPW screening
super-hubbard.aiida MD5md5:36e2eee6fa4d360b3d058c31994c65b4 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	284.0 MiB	AiiDA archive with the Hubbard magnetic check of the top structures
bab2-analysis.zip MD5md5:a63a59c6c913b4cab7d5050eb0f1710c	27.0 MiB	Additional calculations for the analysis of BaB2
manual-anistropic.zip MD5md5:0f350ad9b39cd6bbfadeb90dd605489c	2.3 MiB	Additional manual calculations for the anisotropic results
sensitivity-analysis.zip MD5md5:9d06c88bfd38fc6d69d01eff83e00f24	7.3 MiB	Calculations for the sensitivity analysis
super-romeo.zip MD5md5:d3150f739992b93c5cac0d2f64ae3d7a	1.4 GiB	Calculations for the ROMEO magnetic configurations test
Table_A.csv MD5md5:9084c529294aa2b51b3f32384354d246	249.4 KiB	List of the unique experimental structures extracted from the MC3D
Table_B.csv MD5md5:0a8772786ce62b6a55e476fc7de49875	109.4 KiB	List of non-magnetic metals considered for the QE screening
Table_C.csv MD5md5:21c36e72beb0a3ca6a8c38e8a018af17	38.0 KiB	List of materials with Tc > 1K from the QE(0.7/A) screening
Table_D.csv MD5md5:3aaedc3375d1605636fba6836b0e4b9c	22.2 KiB	List of materials considered for the EPW pipeline

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 electron-phonon coupling Migdal-Eliashberg first-principles