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Regular version of the site

Article

Predictions of Chalcospinels with Composition ABCX4 (X = S or Se)

Inorganic Materials: Applied Research. 2021. Vol. 12. No. 2. P. 328-336.
Kiselyova N., Dudarev V., Ryazanov V., Sen'ko O., Dokukin A.
Translator: K. Gumerov.

New chalcospinels of the most common compositions were predicted: AIBIIICIVX4 (X = S or Se)
and AIIBIIICIIIS4 (A, B, and C are various chemical elements). They are promising for the search for new
materials for magneto-optical memory elements, sensors, and anodes in sodium-ion batteries. The parameter
“a” values of their crystal lattice are estimated. When predicting, only the values of the properties of chemical
elements were used. The calculations were carried out using machine learning programs that are part of the
information-analytical system developed by the authors (various ensembles of algorithms of the binary decision
trees, the linear machine, the search for logical regularities of classes, the support vector machine, Fisher
linear discriminant, the k-nearest neighbors, the learning a multilayer perceptron, and a neural network) for
predicting chalcospinels not yet obtained, as well as an extensive family of regression methods, presented in
the scikit-learn package for the Python language, and multilevel machine learning methods that were proposed
by the authors for estimation of the lattice parameter value of new chalcospinels. The prediction accuracy
of new chalcospinels according to the results of the cross-validation is not lower than 80%, and the prediction
accuracy of the parameter of their crystal lattice (according to the results of calculating the mean absolute
error when cross-validation in the leave-one-out mode) is ±0.1 Å. The effectiveness of using multilevel
machine learning methods to predict the physical properties of substances is shown.