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Using the particle swarm optimization technique, we proposed a cubic superhard phase of C₃N ( c -C₃N) with an estimated Vicker's hardness of 65 GPa, which is more energetically favorable than the recently proposed o -C₃N. The c -C₃N is the most stable phase in a pressure range of 6.5-15.4 GPa. Above 15.4 GPa, the most energetic favorable high pressure phase R 3 m -C₃N is uncovered. Phonon dispersion and elastic constant calculations confirm the dynamical and mechanical stability of c -C₃N and R 3 m -C₃N at ambient pressure. The electronic structure calculations indicate that both c -C₃N and R 3 m -C₃N are indirect semiconductor.

Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride