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Recently a big number of works devoted to search for new hydrides with recordhigh-temperature superconductivity and at the same time the successfulsynthesis of potential high-TC superconducting FeH5 was reported. We present asystematic search for stable compounds in the Fe-H system usingvariable-composition version of the evolutionary algorithm USPEX. All known(FeH, FeH3, FeH5) and several new Fe3H5, Fe3H13 and FeH6 iron hydrides werefound to be stable, resulting in a very complex phase diagram with richstructural relationships between phases. We calculate electronic properties oftwo potentially high-TC FeH5 and FeH6 phases in the pressure range from 150 to300 GPa. Indeed, hydrogen-rich FeH5 and FeH6 phases were found to besuperconducting within Bardeen-Cooper-Schrieffer theory, with TC values of upto 46 K.

Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity