<p>The thermodynamic, electronic, and mechanical properties are investigated under high pressure for cubic-C₉₆ (c-C₉₆) carbon in the current work. Using the density functional theory (DFT) method, we examined the pressure-induced anisotropy, mechanical stability, and elastic constants of c-C₉₆. From the results, it is inferred that c-C₉₆ is mechanically stable even under external pressure, and the elastic constants satisfy the Born stability criteria. Besides, the shear modulus (G), bulk modulus (B), and Young’s modulus (E) increase upon increasing pressure, which infers the improved mechanical strength and stiffness. The outcome of Poisson’s ratio and Pugh’s criterion reveals that the c-C₉₆ material shifts from a ductile to brittle nature upon increasing external pressure. Furthermore, we passivated c-C₉₆ material with hydrogen atoms to fine-tune the electronic properties of c-C₉₆ carbon material. The present work gives perceptions on the thermodynamic, electronic, and mechanical properties of c-C₉₆, opening the door for possible applications in nanotechnology and advanced engineering applications.</p>