For the first time, the energy band structure, total and partial densities of states of Ag8GeS6 crystal were calculated using the ah initio density functional method in LDA and LDA+D approximations. Argyrodite is direct-gap semiconductor with the calculated band gap width Egd = 1,46 eV in the LDA+U approximation. The valence band of argyrodite contains four energy separated groups of occupied subzones. The unique feature of electron-energy structure of Ag8GeS6 crystal is the energy overlapping between the occupied d-states of Ag atoms and the delocalized valence p-states of S atoms in relatively close proximity to the valence band top.

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