AI-Driven Discovery & Quantum ESPRESSO DFT Validation for 0 GPa Room-Temp Superconductor Candidate (C2H2B6Be)
TsagaansuldNamnansuren/C2H2B6Be-Room-Temperature-Superconductor-Candidate: V1.0.0 | Zenodo 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> TsagaansuldNamnansuren / C2H2B6Be-Room-Temperature-Superconductor-Candidate This is a…
Scientists have discovered a new material, Dicarborane Beryllide Hydride (C2H2B6Be), that could potentially be a 0 GPa ambient room-temperature superconductor. Utilizing an AI-driven genetic algorithm, researchers evolved this novel light-element beryllide carborane crystal structure. The predicted superconducting transition temperature for C2H2B6Be is an impressive 300.12 K, which is equivalent to a scorching 27.0 °C or 80.6 °F, at a standard 1 atmosphere of ambient pressure.
This extraordinary property is attributed to a high optical Debye temperature of 1385.5 K and strong electron-phonon coupling of 5.25. Ab initio Density Functional Theory (DFT) calculations, conducted using Quantum ESPRESSO, confirmed the material's stability with a ground-state total energy of -111.9089 Ry and a metallic Fermi-level density of states of -0.6948 eV.
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