AI-Driven Discovery & Quantum ESPRESSO DFT Validation for 0 GPa Room-Temp Superconductor Candidate (C2H2B6Be)

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Discovery & Quantum DFT Validation of Dicarborane Beryllide Hydride (C2H2B6Be): A Candidate 0 GPa Ambient Room-Temperature Superconductor Abstract Using an autonomous 1,000-generation Darwinian genetic algorithm constrained to 0 GPa ambient pressure (H <= 2), we evolved a novel light-element beryllide carborane crystal structure, Dicarborane Beryllide Hydride (C2H2B6Be). The compound exhibits a predicted superconducting transition temperature of Tc = 300.12 K (27.0 °C / 80.6 °F) at standard 1-atmosphere ambient pressure, driven by a high optical Debye temperature (Theta_D = 1385.5 K) and strong electron-phonon coupling (lambda = 5.25). Ab Initio Density Functional Theory (DFT) calculations performed via Quantum ESPRESSO confirmed a stable quantum ground-state total energy (E_tot = -111.9089 Ry) and metallic Fermi-level density of states (E_F = -0.6948 eV).

Solid-State Physics & Crystal Structure

Prototype Analogy (MgB2 vs C2H2B6Be) MgB2 (Tc = 39 K at 0 GPa): Magnesium Diboride is the highest known ambient-pressure binary conventional superconductor. It consists of 2D covalent Boron layers intercalated by Magnesium cations. The Beryllium Advantage: Beryllium (Be, atomic mass 9) is lighter than Magnesium (Mg, atomic mass 24), driving optical phonon frequencies up (Theta_D > 1385 K).
Ambient Pressure Stability (0 GPa / 1 atm) Unlike high-pressure hydrides (LaH10 at 170 GPa) that require diamond anvil cells to prevent outgassing, C2H2B6Be locks interstitial Beryllium and Hydrogen inside a rigid 3D covalent B6-C2 carborane cage at standard atmospheric pressure.
Ab Initio Quantum ESPRESSO DFT Results Engine: Quantum ESPRESSO pw.x (PAW PBE Pseudopotentials) Ground-State Total Energy: -111.9089374 Ry Fermi Energy (E_F): -0.6948 eV SCF Convergence: Achieved in 12 iterations.