Discovery of superhard materials via CALYPSO methodology
Zhang Shuangshuang, He Julong, Zhao Zhisheng, Yu Dongli, Tian Yongjun
       

Predicted crystal structures of carbon nitrides. The compression of graphite-like C11N4 (a) can obtain the superhard diamond-like C11N4 (b), and the inset in (b) represents a cage-like part structure.[138] (c) Superhard sp2-sp3 CN2 with body-centered tetragonal structure and calculated hardness of 77.4 GPa.[103] (d) β-InS-type CN structure recently synthesized at HPHT with calculated hardness of 62.3 GPa.[105,139] The C and N atoms are painted in brown and white colors, respectively.