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.

Focusing on stoichiometric materials containing only transition-metal ions (excluding lanthanoid and actinoid systems), 792 compounds satisfy the criteria of continuous magnetic phase transitions. Our method achieves an overall coverage of approximately 77.8%; Namely, within this benchmark set, the initial magnetic configurations generated using our irrep basis-vector strategy already include the experimentally reported magnetic structures of 616 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, the honeycomb Kitaev model candidate materials such as α-RuCl₃, 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.