Mg2FeH6, which has the highest volumetric hydrogen density, is considered a promising hydrogen storage material. Within the framework of the density functional theory, the crystal structure, physical properties, electronic structure and formation capacity of Mg 2FeH6 complex hydride have been investigated. The optimized structural parameters correspond closely with the experimental data from X-ray and neutron powder diffraction measurements. A detailed study of the electronic structures, including the energy band, density of states (DOS) and charge density distribution, reveals the orbital hyb...
