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The phase stability of Fe3Mo3C-II (Mo at the 48f site) is higher than other phases in the present work. The formation enthalpies of Fe3Mo3C-II and Fe2Mo4C are −0.095 and −0.053 eV/atom, respectively. The 16d and 32e sites are comfortable for Fe atoms, and the Mo atoms tend to be at the 48f sites. The electronic characteristics of metal atoms are sensitive to the local short-range order in these crystals...
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