High-Throughput Screening of Bulk Boride Superconductors with Honeycomb–Ruby Frameworks

Metal borides are promising phonon-mediated superconductors, yet discovering new high superconducting transition temperature ( T c ) bulk phases beyond MgB 2 -type motifs remains challenging. Here we propose a bulk layered boride prototype built from a honeycomb–ruby–honeycomb trilayer boron framework with three inequivalent metal sites for chemical tuning. Using a universal machine learning interatomic potential-accelerated high-throughput workflow combined with first-principles calculations, we screen over 120,000 candidates and identify 38 dynamically stable, near-hull compounds with T c > 5 K, reaching T c = 28.9 K for LiTiRuB 18 . Statistical analysis reveals a strong positive correlation between T c and the B–p density of states at Fermi surfaces. Representative electronic and electron–phonon coupling analyses show multiband Fermi surfaces formed jointly by B-σ and B-π states and demonstrate that, beyond high-frequency B–B modes, metal-regulated soft B–M hybrid modes dominate the variation of electron–phonon coupling. These results expand the structural diversity of layered borides and establish an efficient data-driven route to bulk boride superconductors at ambient pressure.