DFT Dataset for Mn-doped α-Fe2O3: Reactivity, Elastic and Magnetic Properties

This dataset comprises comprehensive first-principles calculation data based on Density Functional Theory (DFT), systematically investigating the effects of manganese (Mn) doping on the reactivity, elastic properties, and magnetic behavior of α-Fe₂O₃. It includes optimized crystal structures, oxygen vacancy formation energies, electronic density of states, elastic properties, and magnetic properties for both pure and Mn-doped α-Fe₂O₃ and Fe₃O₄ systems across various doping concentrations.