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Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds

Marnik Bercx1,*, Samuel Poncé2,3,†, Yiming Zhang2, Giovanni Trezza4, Amir Ghorbani Ghezeljehmeidan5, Lorenzo Bastonero6, Junfeng Qiao7, Fabian O. von Rohr8, Giovanni Pizzi1 et al.

Eliodoro Chiavazzo4 and Nicola Marzari1,6,7

  • *Contact author: marnik.bercx@psi.ch
  • †Contact author: samuel.ponce@uclouvain.be
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PRX Energy 4, 033012 – Published 29 August, 2025

DOI: https://doi.org/10.1103/sb28-fjc9

Abstract

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional structure database of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature (TcAD) for 4533 nonmagnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest TcAD value, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality data set for the most promising 250 dynamically stable structures, for which we calculate spectral functions, superconducting band gaps, and isotropic Migdal-Eliashberg critical temperatures. For 140 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 value above 10 K. Among them, we identify a possible double-gap superconductor (p-doped BaB2), a nonmagnetic half-Heusler ZrRuSb, and the perovskite TaRu3C, all exhibiting significant Tc values. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.

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Popular Summary

The discovery of practical superconductors has historically been slow, often depending on serendipity. Here, the authors systematically analyze 4,500 known compounds to identify candidates for conventional electron-phonon-driven superconductivity. Leveraging advanced quantum mechanical simulations and automation tools, the set is narrowed to 250 promising candidates. Detailed calculations for 140 of these reveal 24 materials that may exhibit superconductivity above 10 K. Notable examples include BaB2, related to well-known MgB2 with a potential for two-gap superconductivity, ZrRuSb which could be the first of its kind among half-Heusler compounds, and the perovskite TaRu3C. The methodology could potentially be extended to a wider range of materials and more complex systems.

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PRX Energy 4, 033012– Published 29 August, 2025
  • Received 22 April 2025
  • Revised 3 July 2025
  • Accepted 1 August 2025
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