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Abstract

Based on the first-principles electronic structure calculations, we analyze the chemical and magnetic mechanisms stabilizing the cubic phase in Fe-2-based Heusler materials, which were predicted to be tetragonal when being chemically ordered. In agreement with recent experimental data, we found that these compounds crystallize within the so-called "inverted" cubic Heusler structure perturbed by a certain portion of the intrinsic chemical disorder. Understanding of these mechanisms is a necessary step to guide the successful future synthesis of the stable Fe-2-based tetragonal phases, which are promising candidates for the rare-earth-free permanent magnets.