Crystal structure database-based material analysis method and system, and application

Abstract

Disclosed are a material analysis method based on the crystal structure database, a system, a computer-readable storage medium and an application. The material analysis method includes comparing experimental pattern information obtained from examination of a to-be-tested sample with theoretical pattern information calculated from material structure data in the crystal structure database, and obtaining crystallographic information and phase composition of the to-be-tested sample through intelligent analysis. The crystallographic information include space group, unit cell parameter, and specific coordinates of atoms in unit cell. The crystal structure database has material structure data obtained by experimental measurement and/or theoretical prediction, including chemical formula, space group, unit cell parameter and specific coordinates of atoms in unit cell. Based on this method, large-scale high-throughput and high-precision material analysis can be achieved, laying the foundation for building a data mining and analysis platform for material patterns.