Diamond and its doped materials have garnered widespread attention for their potential applications in superconductivity and superhardness. Here we introduce a class of heavily boron-doped diamond, $X{\mathrm{B}}_4{\mathrm{C}}_4 (X=\mathrm{Be},\mathrm{B},\mathrm{Al},\mathrm{Si},\mathrm{P},\mathrm{Ti})$, stabilized by cation compensation. Using density functional theory, we perform high-throughput screening on 67 compounds and identify 6 that are dynamically and mechanically stable at ambient pressure. These materials offer a wide range of tunable properties through the substitution of guest atoms $X$ in $X{\mathrm{B}}_4{\mathrm{C}}_4$: regulating the Fermi level and electronic density of states to achieve high-temperature superconductors, and altering covalent bond lengths and strengths to obtain superhard materials. Among them, $\mathrm{Be}{\mathrm{B}}_4{\mathrm{C}}_4$ hosts a superconducting critical temperature ($T_{\mathrm{c}}$) of 83 K, with an optimal Van Hove singularity, while ${\mathrm{B}}_5{\mathrm{C}}_4$ and $\mathrm{Si}{\mathrm{B}}_4{\mathrm{C}}_4$ exhibits a hardness of ∼44 GPa. The current research findings establish stable heavy boron-doped diamonds with remarkable properties, paving the way for achieving high-temperature superconductivity and superhard performance at ambient pressure.

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• Density of states
• Electronic structure
• Hardness
• Crystal structures
• Superconductivity
• Superconductors
• Density functional calculations
• First-principles calculations