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Computer-Aided Design of Compounds with Crystal Structure of Melilites

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Inorganic Materials: Applied Research Aims and scope

Abstract

Compounds of compositions \({\text{A}}_{2}^{{ + 2}}{\text{B}}_{2}^{{ + 3}}\)С+4О7 and А+2\({\text{B}}_{{\text{2}}}^{{{\text{ + 2}}}}{\text{C}}_{2}^{{ + 4}}\)О7 that are not yet obtained (A and B are cations of different elements; C is Si or Ge) with a melilite-type crystal structure are predicted and their crystal lattice parameters are evaluated. Predicting is based only on data on the properties of elements and simple oxides. The mean accuracy of predicting is at least 85%. The calculations are performed using scikit-learn system programs and an information analytical system based on machine learning approaches.

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Funding

This work was supported in part by the Russian Foundation for Basic Research, project nos. 17-07-01362 and 18-07-00080. The study was carried out as part of the state assignment (project nos. 007-00129-18-00 and 0063-2020-0003).

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Authors and Affiliations

  1. Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences (IMET RAS), 119334, Moscow, Russia

    N. N. Kiselyova & V. A. Dudarev

  2. Federal Research Center Informatics and Management, Russian Academy of Sciences, 119333, Moscow, Russia

    V. V. Ryazanov, O. V. Sen’ko & A. A. Dokukin

Authors
  1. N. N. Kiselyova
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  2. V. A. Dudarev
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  3. V. V. Ryazanov
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  4. O. V. Sen’ko
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  5. A. A. Dokukin
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Correspondence to N. N. Kiselyova.

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Translated by I. Obrezanova

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Kiselyova, N.N., Dudarev, V.A., Ryazanov, V.V. et al. Computer-Aided Design of Compounds with Crystal Structure of Melilites. Inorg. Mater. Appl. Res. 11, 787–794 (2020). https://doi.org/10.1134/S2075113320040188

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  • DOI: https://doi.org/10.1134/S2075113320040188

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