Search and Structural Featurization of Magnetically Frustrated Kagome Lattices

We have searched ∼40 000 fully ordered, main-group containing solids in the Inorganic Crystal Structural Database and ∼13 000 structures of the American Mineralogist Crystal Structure Database to identify compounds containing a transition metal or a rare-earth kagome sublattice, a geometrically magnetically frustrated lattice, ultimately identifying ∼500 materials. A broad analysis of the chemical and structural trends of these materials shows three types of kagome sheet stacking and several classes of magnetic complexity. Following the search and classification, we rapidly screen the magnetic properties of a subset of the materials using density functional theory to eliminate those that are unlikely to exhibit magnetic frustration. From the results of our computational screening, we rediscover six materials that have previously been explored for their low-temperature magnetic behavior, albeit showing symmetry breaking distortions, spin glass behavior, or magnetic ordering. However, all are materials with antiferromagnetic behavior, which we correctly predict. Finally, we also report three materials that appear to be unexplored for their magnetic properties.