2026-06-29T23:01:55Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:b1jm4-8ke74 2025-07-04T07:26:23Z openaire_data community-mcarchive

Bercx, Marnik Poncé, Samuel Bercx, Marnik Poncé, Samuel Zhang, Yiming Trezza, Giovanni Ghorbani Ghezeljehmeidan, Amir Bastonero, Lorenzo Qiao, Junfeng von Rohr, Fabian O. Pizzi, Giovanni Chiavazzo, Eliodoro Marzari, Nicola 2025-07-04 <p>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 250 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 139 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.</p> application/octet-stream application/zip application/zip application/zip text/csv text/markdown text/csv text/csv text/csv application/octet-stream text/markdown application/octet-stream https://doi.org/10.24435/materialscloud:9w-az oai:materialscloud.org:b1jm4-8ke74 mcid:2025.102 eng Materials Cloud https://renkulab.io/v1/projects/new?data=eyJ0aXRsZSI6ICJNYXRlcmlhbHMgQ2xvdWQgQXJjaGl2ZSAtIHN1cGVyLWh1YmJhcmQuYWlpZGEiLCAidXJsIjogImh0dHBzOi8vZ2l0aHViLmNvbS9Td2lzc0RhdGFTY2llbmNlQ2VudGVyL2NvbnRyaWJ1dGVkLXByb2plY3QtdGVtcGxhdGVzIiwgInJlZiI6ICJtYWluIiwgInRlbXBsYXRlIjogIkN1c3RvbS9haWlkYSIsICJ2YXJpYWJsZXMiOiB7ImRlc2NyaXB0aW9uIjogIkV4cGxvcmluZyBBaWlEQSBhcmNoaXZlIGZpbGUgYHN1cGVyLWh1YmJhcmQuYWlpZGFgIG9mIHJlY29yZCBbZG9pOnsnaWRlbnRpZmllcic6ICcxMC4yNDQzNS9tYXRlcmlhbHNjbG91ZDo5dy1heicsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdjbGllbnQnOiAnZGF0YWNpdGUnfV0oaHR0cHM6Ly9kb2kub3JnL3snaWRlbnRpZmllcic6ICcxMC4yNDQzNS9tYXRlcmlhbHNjbG91ZDo5dy1heicsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdjbGllbnQnOiAnZGF0YWNpdGUnfSkiLCAiYXJjaGl2ZV91cmwiOiAiaHR0cHM6Ly9hcmNoaXZlLm1hdGVyaWFsc2Nsb3VkLm9yZy9hcGkvcmVjb3Jkcy9iMWptNC04a2U3NC9maWxlcy9zdXBlci1odWJiYXJkLmFpaWRhL2NvbnRlbnQ/cmVjb3JkX2lkPWIxam00LThrZTc0JmZpbGVfaWQ9NmY0YmNiN2MtNGM5Mi00NTMxLWIyZTYtZWZiNjVjNTNmNWI5JmZpbGVuYW1lPXN1cGVyLWh1YmJhcmQuYWlpZGEifX0= https://renkulab.io/v1/projects/new?data=eyJ0aXRsZSI6ICJNYXRlcmlhbHMgQ2xvdWQgQXJjaGl2ZSAtIEVQVy1zY3JlZW5pbmcuYWlpZGEiLCAidXJsIjogImh0dHBzOi8vZ2l0aHViLmNvbS9Td2lzc0RhdGFTY2llbmNlQ2VudGVyL2NvbnRyaWJ1dGVkLXByb2plY3QtdGVtcGxhdGVzIiwgInJlZiI6ICJtYWluIiwgInRlbXBsYXRlIjogIkN1c3RvbS9haWlkYSIsICJ2YXJpYWJsZXMiOiB7ImRlc2NyaXB0aW9uIjogIkV4cGxvcmluZyBBaWlEQSBhcmNoaXZlIGZpbGUgYEVQVy1zY3JlZW5pbmcuYWlpZGFgIG9mIHJlY29yZCBbZG9pOnsnaWRlbnRpZmllcic6ICcxMC4yNDQzNS9tYXRlcmlhbHNjbG91ZDo5dy1heicsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdjbGllbnQnOiAnZGF0YWNpdGUnfV0oaHR0cHM6Ly9kb2kub3JnL3snaWRlbnRpZmllcic6ICcxMC4yNDQzNS9tYXRlcmlhbHNjbG91ZDo5dy1heicsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdjbGllbnQnOiAnZGF0YWNpdGUnfSkiLCAiYXJjaGl2ZV91cmwiOiAiaHR0cHM6Ly9hcmNoaXZlLm1hdGVyaWFsc2Nsb3VkLm9yZy9hcGkvcmVjb3Jkcy9iMWptNC04a2U3NC9maWxlcy9FUFctc2NyZWVuaW5nLmFpaWRhL2NvbnRlbnQ/cmVjb3JkX2lkPWIxam00LThrZTc0JmZpbGVfaWQ9ZDc3ZDQ1NTQtYjhkZC00NTQ2LTlhMzQtNWIyNTc1OWM3Mjc0JmZpbGVuYW1lPUVQVy1zY3JlZW5pbmcuYWlpZGEifX0= https://renkulab.io/v1/projects/new?data=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 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:n9-a7 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode superconductivity high-throughput electron-phonon coupling Migdal-Eliashberg first-principles Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds info:eu-repo/semantics/other