Magnetic Materials Database

Introduction

We present a systematic benchmark of our irreducible-representation (irrep) basis-vector strategy against the MAGNDATA database within the Landau framework.

The MAGNDATA database contains 1,043 compounds that satisfy the criterion for a continuous magnetic phase transition and whose magnetic propagation vectors lie at high-symmetry q points. Our method achieves a coverage rate of 90% for high-symmetry crystal systems (tetragonal, trigonal, hexagonal, and cubic) and an overall coverage rate of approximately 75% across all crystal systems. Specifically, within this benchmark dataset, the initial magnetic configurations generated using our irreducible-representation basis-vector strategy encompass the experimentally reported magnetic structures of 781 compounds.

Our framework successfully captures representative systems across diverse classes of magnetic materials, including the prototypical antiferromagnet α-Fe₂O₃, the Mott insulator NiO, the magnetic topological material MnBi₂Te₄, the Weyl semimetal Co₃Sn₂S₂, the magnetic octupole metal Mn₃Sn with giant anomalous Hall effect, the spin-orbit Mott insulator such as Sr₂IrO₄ with pseudospin Jeff=1/2, iron-based superconductors such as BaFe₂As₂ and LaFeAsO, the cuprate superconductor parent compound La₂CuO₄, quasi-2D magnetic materials such as NiPS₃, colossal magnetoresistance materials such as LaMnO₃, and so on.