{"slug": "ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be", "title": "AI-Driven Discovery & Quantum ESPRESSO DFT Validation for 0 GPa Room-Temp Superconductor Candidate (C2H2B6Be)", "summary": "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.", "body_md": "First release\n\n```\n    <div class=\"color-secondary fs-s flex items-center\">\n        <img\n          alt=\"favicon\"\n          class=\"c-embed__favicon m-0 mr-2 radius-0\"\n          src=\"https://zenodo.org/static/favicon.ico\"\n          loading=\"lazy\" />\n      zenodo.org\n    </div>\n  </div>\n</div>\n```\n\nDiscovery & 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).\n\nSolid-State Physics & Crystal Structure\n\nDiscovery & 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).\n\nSolid-State Physics & Crystal Structure\n\nPrototype 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).\n\nAmbient 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.\n\nAb 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.", "url": "https://wpnews.pro/news/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be", "canonical_source": "https://dev.to/tsagi/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-superconductor-candidate-5hjn", "published_at": "2026-08-25 22:27:37+00:00", "updated_at": "2026-08-25 23:13:48.308789+00:00", "lang": "en", "topics": ["artificial-intelligence", "machine-learning", "ai-research", "ai-products"], "entities": ["Quantum ESPRESSO", "Dicarborane Beryllide Hydride", "C2H2B6Be", "MgB2", "Beryllium", "Darwinian genetic algorithm"], "alternates": {"html": "https://wpnews.pro/news/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be", "markdown": "https://wpnews.pro/news/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be.md", "text": "https://wpnews.pro/news/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be.txt", "jsonld": "https://wpnews.pro/news/ai-driven-discovery-quantum-espresso-dft-validation-for-0-gpa-room-temp-c2h2b6be.jsonld"}}