AI and DFT Simulations Flag C2H2B6Be as Room-Temp Superconductor Candidate at 0 GPa

Researchers used a 1,000-generation Darwinian genetic algorithm to identify dicarborane beryllide hydride (C2H2B6Be) as a potential ambient-pressure, room-temperature superconductor. Unlike high-pressure hydrides such as LaH10, which require extreme conditions exceeding 170 GPa, C2H2B6Be is theoretically stable at standard atmospheric pressure. The compound's structure locks beryllium and hydrogen within a rigid 3D covalent boron-carbon carborane cage, potentially preventing outgassing at ambient conditions. Ab initio validation was performed using Quantum ESPRESSO density functional theory calculations, achieving SCF convergence in 12 iterations with a ground-state total energy of -111.9089374 Ry. The findings, published on Zenodo, represent a computational candidate only and have not yet been experimentally verified.