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Structural and electronic properties of Cu3InSe4



Oluwagbemiga Ojo, Winnie Wong-Ng, Teiyan Chang, Yu-Sheng Chen, George S. Nolas


Single crystals of the previously unascertained ternary chalcogenide Cu3InSe4 were obtained by induction melting, allowing for a complete investigation of the crystal structure by employing high-resolution single-crystal synchrotron X-ray diffraction. Cu3InSe4 crystallizes in a cubic structure, space group P4 ̅3m, with lattice constant 5.7504(2) Å and a density of 5.425 g/cm3. There are three unique crystallographic sites in the unit cell, with each cation bonded to four Se atoms in a tetrahedral geometry. Electron localization function calculations were employed in investigating the bonding character and first-principle electronic structure calculations are also presented. The results are discussed in light of the ongoing interest in exploring the structural and electronic properties of new chalcogenide materials.


Cu3InSe4 , crystal structure, electronic structure, chalcogenide, electron localization function calculations


Ojo, O. , Wong-Ng, W. , Chang, T. , Chen, Y. and Nolas, G. (2022), Structural and electronic properties of Cu3InSe4, Crystals, [online],, (Accessed April 22, 2024)
Created September 11, 2022, Updated November 29, 2022