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.