Prediction of Space Groups for Perovskite-Like A_2^II B III B' V O 6 Compounds

The prediction of new compounds having such composition as A_2^II B III B' V O 6 was carried out, the type of distortion of their perovskite-like lattice and the space group were predicted, and the crystal lattice parameters of the predicted compounds were estimated. For the prediction, only the property values of the chemical elements were used. The programs based on machine learning algorithms for different variants of neural networks, a linear machine, the formation of logical regularities, k -nearest neighbors, and support vector machine showed the best results when predicting the type of distortion of a perovskite-like lattice. When evaluating the lattice parameters, programs based on algorithms for orthogonal matching pursuit and automatic relevance determination regression were the most accurate methods. The prediction accuracy for the type of distortion of perovskite-like lattice was no less than 74