[20a-A21-1~10] 23.1 Joint Session N "Informatics"

9:15 AM - 9:30 AM JST(12:15 AM - 12:30 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[20a-A21-2] Classification of crystal systems by complexity

〇(B)Yuki Nishihori^1,2, Yusei Ito^1,2, Yasuo Takeichi^1,2, Kanta Ono^1,2 (1.Osaka Univ., 2.SRN-OTRI Osaka Univ.)

Keywords:

complexity,crystal system,XRD

A method for quantifying the complexity of crystal structures based on Shannon's information theory has been proposed. In this study, approximately 50,000 data points obtained from The Materials Project were used to calculate the number of peaks in X-ray diffraction (XRD) patterns and the complexity of the crystal structures. Additionally, the correlation between the volume of the fundamental unit cell and the complexity was investigated. The results revealed distinct correlations for each crystal system. These findings are expected to be beneficial for various aspects of crystal structure analysis, including Rietveld analysis, data processing, result interpretation, and the design of new materials.