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

Predicted crystal structures of superhard B–C–N compounds. (a) and (b) are the structures of sp3 BC6N that originated from diamond structure,[12] and (c) and (d) are low-density sp2-sp3 BC2N structures that originated from C 222 1 -B3N5.[11,14] (c) t-BC6N-1 possesses novel 1D metallicity, and (d) o-BC2N possesses both 1D and 2D metallicities. The gray shadows represent the conductive units. The C, B, and N atoms are painted in brown, green, and white colors, respectively.