Magnetic Structures Database from Symmetry-aided High-Throughput Calculations

Abstract: Magnetic structures encode the underlying symmetries of magnetic materials and play a central role in determining their physical properties. However, reliable magnetic structures are known for only limited compounds. Traditional methods based on first-principles calculations are fundamentally limited by the need to calculate a large space of input magnetic configurations. Here we introduce a symmetry-aided strategy based on Landau's phase transition theory. By utilizing the crystallographic space group and the Wyckoff positions of magnetic ions, we narrow down the initial magnetic configurations to a limited number of candidates via the analysis of irreducible representations. The magnetic ground state is subsequently determined by the lowest energy of those well-seleted magnetic configurations via first-principles calculations. Benchmarking calculations are performed on a subset of the MAGNDATA database with q=0 and fewer than 40 atoms per unit cell, comprising 260 materials. Our method correctly identifies the magnetic structure for 207 of these materials, corresponding to an accuracy of 80%. We further apply our highly efficient method to the compounds with fewer than 20 atoms per unit cell in the Inorganic Crystal Structure Database (ICSD), and establish a database containing 2,800 magnetic materials. As a demonstration of its utility, we apply our magnetic structure database to the systematic identification of 1,070 magnetic topological phases and 389 altermagnets.