Determination of the crystallographic structure of the new U6Fe5Al8Si9 compound

► The structure of U6Fe5Al8Si9 phase was solved based on powder XRD data. ► The atomic model was optimized through Rietveld refinement with Rp = 8.1%. ► DFT calculations were used to distinguish between positions of Si and Al atoms. ► Hybridization effect exists between d-electrons of U and s/p-electrons of Si.