  Stable and fast ionic conductors for magnesium cathode materials have the
prospect of enabling high energy density batteries beyond current Lithium-ion
technologies. So far, only a few candidate materials have been identified
leading to data only being scarcely available to the community. Here, we
present a systematic study, in the framework of Density Functional Theory,
including the estimation of the diffusion barrier for 16 materials through
employing Nudged Elastic Band (NEB) calculations. By introducing a path finder
algorithm based on the idea of Voronoi tessellations, we show that an estimate
of the transition state configuration can be extracted automatically prior to
running NEB-calculations. Using geometrical descriptors in combination with a
principal component analysis it is possible to further sub-group the diffusion
paths. This approach also extends to materials which are not part of the study,
making it a viable approach to more efficiently explore crystal structures with
distinguishable diffusion characteristics.
