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

Researchers used an autonomous 1,000-generation Darwinian genetic algorithm to evolve a novel light-element beryllide carborane crystal structure, Dicarborane Beryllide Hydride (C2H2B6Be), which is predicted to be a room-temperature superconductor at ambient pressure with Tc = 300.12 K. Quantum ESPRESSO DFT calculations confirmed a stable ground state and metallic Fermi-level density of states, supporting the candidate's potential.

First release <div class="color-secondary fs-s flex items-center" <img alt="favicon" class="c-embed favicon m-0 mr-2 radius-0" src="https://zenodo.org/static/favicon.ico" loading="lazy" / zenodo.org </div </div </div 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 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.