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

Crystal structures of FeB4. (a) oP10-FeB4 with an orthorhombic structure, which was first predicted by Kolmogorov et al.,[127] and was later successfully synthesized at HPHT conditions.[125] This type of FeB4 is a superconductor with measured Tc below 2.9 K; its hardness was first measured to be 62 GPa[125] and later proven to be ∼10–30 GPa.[128130] (b) tP10-FeB4 as a predicted high-pressure phase. This phase is a superhard semiconductor with band gap of approximately 1.85 eV and calculated hardness of 45 GPa.[122] The B and Fe atoms are painted in gray and green colors, respectively.