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The stability, electronic structure, mechanical and thermodynamic properties of Fe11Si5, Fe2Si, Fe5Si3 (with the Mn5Si3 structure), FeSi, α-FeSi2 and β-FeSi2 (orthorhombic) were systematically investigated by first-principles calculation. Fe2Si, FeSi and β-FeSi2 are thermodynamically stable intermetallic compounds. The electronic structures and chemical bonding were analyzed by the density of states...
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