The development of automated computational tools is required to accelerate the discovery of novel battery<br>materials. In this work, we design and implement a workflow, in the framework of Density Functional<br>Theory, which autonomously identifies materials to be used as intercalation electrodes in batteries, based<br>on descriptors like adsorption energies and diffusion barriers. A substantial acceleration for the calculations<br>of the kinetic properties is obtained due to a recent

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... ation of the Nudged Elastic Bands (NEB)<br>method, which takes into consideration the symmetries of the system to reduce the number of images to<br>calculate. We have applied this workflow to discover new cathode materials for Mg-ion batteries, where<br>two of these materials display a threefold increase in the potential of the Chevrel phase, the state-of-the-art<br>cathode in Mg-ion batteries.