Superconductivity in antiperovskites

JSON Export

{
  "metadata": {
    "edited_by": 576, 
    "owner": 364, 
    "description": "We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ\u2083 where X and Z are metals and Y is  H, B, C, N, O, and P. Our starting point are electron-phonon calculations for 384 materials performed with density-functional perturbation theory. While 40% of the materials were dynamically unstable as they exhibited imaginary frequencies, we discovered 16 compounds with Tc higher than 5 K including antiperovskites with Y=H, N, C and O. We used these results to train interpretable machine learning models to understand and further explore this family of compounds. This lead us to predict a further 44 materials with superconducting transition temperatures above 5 K, reaching a maximum of 17.8 K for PtHBe\u2083. Furthermore, the models give us an understanding of the mechanism of superconductivity in anti-perovskites and highlight the importance of the density of states at the Fermi level and of the mass of the Y-atom for the strength of the phonon coupling. Finally, we study in detail a few systems, uncovering some issues with previously published theoretical data. The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials, and is easily extendable to other families of compounds or physical properties.", 
    "keywords": [
      "electron-phonon coupling", 
      "superconductivity", 
      "anti-perovskites"
    ], 
    "is_last": true, 
    "title": "Superconductivity in antiperovskites", 
    "status": "published", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:6g-az", 
    "conceptrecid": "1310", 
    "_files": [
      {
        "checksum": "md5:feadc9d12c02ca3decb0034bcf6a9030", 
        "description": "Description of the contents", 
        "key": "README.txt", 
        "size": 2607
      }, 
      {
        "checksum": "md5:74829c4af8d20ff991cf4477e49bcdb3", 
        "description": "LDA calculations for the training set (4x4x4 q-points) for dynamically stable compounds", 
        "key": "LDA_TRAINING.tar.gz", 
        "size": 604090967
      }, 
      {
        "checksum": "md5:b99963072e91764a2994286ca84441fe", 
        "description": "LDA calculations for the training set (4x4x4 q-points) for dynamically unstable compounds", 
        "key": "LDA_TRAINING_IMAG.tar.gz", 
        "size": 437886873
      }, 
      {
        "checksum": "md5:85ceb509fee1a618e94e1f03b00f05bb", 
        "description": "LDA calculations for the validation set (4x4x4 q-points) for dynamically stable compounds", 
        "key": "LDA_VALIDATION.tar.gz", 
        "size": 298214015
      }, 
      {
        "checksum": "md5:f07f1ebc8e9a398ec2e4d63595a44060", 
        "description": "LDA calculations for the validation set (4x4x4 q-points) for dynamically unstable compounds", 
        "key": "LDA_VALIDATION_IMAG.tar.gz", 
        "size": 1338223524
      }, 
      {
        "checksum": "md5:7c8c4f05e3d414bee86e2e69caf237e1", 
        "description": "LDA calculations for selected compounds with 8x8x8 q-points", 
        "key": "LDA_QPT8.tar.gz", 
        "size": 91770224
      }, 
      {
        "checksum": "md5:f80202cdd0bbe526b22f98180ad6324e", 
        "description": "PBE calculations for selected compounds (4x4x4 q-points) for dynamically stable compounds", 
        "key": "PBE_DONE.tar.gz", 
        "size": 86879295
      }, 
      {
        "checksum": "md5:f27c52252704d4092da1b520753a07e6", 
        "description": "PBE calculations for selected compounds (4x4x4 q-points) for dynamically unstable compounds", 
        "key": "PBE_IMAG.tar.gz", 
        "size": 38276772
      }, 
      {
        "checksum": "md5:5d9e08ee73c05c30f03753b7f590f6a6", 
        "description": "PBE calculations for selected compounds with 8x8x8 q-points", 
        "key": "PBE_QPT8.tar.gz", 
        "size": 49873359
      }
    ], 
    "references": [
      {
        "citation": "N. Hoffmann, T. F. T. Cerqueira, J. Schmidt, and M. A. L. Marques, \"Superconductivity in antiperovskites\", submitted to npj Comput. Mater. (2022)", 
        "comment": "Paper where the data is discussed", 
        "type": "Journal reference"
      }
    ], 
    "contributors": [
      {
        "givennames": "Noah", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "familyname": "Hoffmann"
      }, 
      {
        "givennames": "Tiago", 
        "affiliations": [
          "CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal"
        ], 
        "familyname": "F. T. Cerqueira"
      }, 
      {
        "givennames": "Jonathan", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "familyname": "Schmidt"
      }, 
      {
        "givennames": "Miguel A.", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "familyname": "L. Marques", 
        "email": "miguel.marques@physik.uni-halle.de"
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:1311"
    }, 
    "publication_date": "Apr 06, 2022, 09:10:45", 
    "mcid": "2022.49", 
    "version": 1, 
    "id": "1311", 
    "license": "Creative Commons Attribution 4.0 International"
  }, 
  "revision": 6, 
  "created": "2022-04-05T14:21:41.401143+00:00", 
  "id": "1311", 
  "updated": "2022-04-06T07:10:45.698774+00:00"
}