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First-principles calculations reveal that the sp3-hybridized Ibca-C64 scores 83.9 GPa hardness, suggesting its potential as a superhard semiconductor material.
A novel all-sp3-hybridized superhard carbon allotrope, Ibca-C64, is proposed based on first-principles calculations combined with the RG2 (space group and graph theory) structure search method. A systematic investigation of its stability, mechanical properties, and electronic structure is performed. The results indicate that the energy difference between Ibca-C64 and diamond is only 0.295 eV/atom, suggesting its metastability. Detailed analysis of its elastic constants and phonon spectrum confirms both mechanical and dynamical stability. The Ibca-C64 structure demonstrates exceptional mechanical performance, with a Vickers hardness of 83.9 GPa. Furthermore, it possesses a wide direct band gap of 5.58 eV, indicating that Ibca-C64 is a superhard semiconductor material with outstanding mechanical properties.
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Wang et al. (2025) studied this question.
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