o-C₈ Carbon: a New Allotrope of Superhard Carbon

An orthonormal crystal of carbon with PMMA space group (o-C₈) was found to be a stable superhard carbon allotrope by particle swarm optimization algorithm and density functional calculations. The phonon spectrum calculations demonstrate that the o-C₈ carbon phase is dynamically stable. The volume compression calculations show that it is highly incompressible, with bulk modulus of 298.6 GPa. The calculations demonstrate that it is a low-density superhard material with density of 2.993 g/cm³ and Vickers hardness of 82.4 GPa.