The electronic structure properties of the LiBC3 alloy material, which attracts great interest in both lithium-ion batteries and a possibility to use in medical applications, have been studied by means of the theoretical approach with the commercial code FEFF 8.20 in absorption spectroscopy technique. The analysis results revealed that due to the quantum selection rules no strong coupling between neighboring atoms built in the crystal. Moreover, the lithium atoms were determined to weakly bonded to the BC3 system and treated as an isolated ion with easily breakable bonded in a weak excitation process. Due to its rich Li-ion content, the material can be a strong candidate for the lithium-ion battery energy storage devices with possibly powerful intercalation properties.
Also, the existence of both boron and carbon in the crystal structure with weakly bonded Li+ ions provides the material a medical potential in drug designs or medical applications that are related to chemical applications.