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We propose a new layered-ternary Ta4SiC3 with two different stackingsequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis andstudy their structural stability. The mechanical, electronic and opticalproperties are then calculated and compared with those of other compounds M4AX3(M = V, Nb, Ta; A = Al, Si and X = C). The predicted compound in the{\alpha}-phase is found to possess higher hardness than any of these compounds.The independent elastic constants of the two phases are also evaluated and theresults discussed. The electronic band structures for {\alpha}- and{\beta}-Ta4SiC3 show metallic conductivity. Ta 5d electrons are mainlycontributing to the total density of states (DOS). We see that thehybridization peak of Ta 5d and C 2p lies lower in energy and the Ta 5d-C 2pbond is stronger than Ta 5d-Si 3p bond. Further an analysis of the differentoptical properties shows the compound to possess improved behavior compared tosimilar types of compounds.

Structural, Elastic, Electronic and Optical Properties of a New Layered-Ternary Ta4SiC3 Compound