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March 7, 2026Inorganic Chemistry1 citations

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

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YLY. T. LiangGuangdong University of TechnologyJCJiawei ChenBeijing Institute of TechnologyYHYaohai HuangGuangdong University of Technology

Key Points

  • The aim is to discover new bulk boride superconductors with high transition temperatures by screening a large number of compounds.
  • Developed a honeycomb-ruby-honeycomb trilayer prototype with diverse metal sites.
  • Utilized a machine learning interatomic potential-accelerated workflow.
  • Screened over 120,000 candidates to identify dynamically stable compounds.
  • Identified 38 new compounds with superconducting transition temperatures over 5 K, reaching 28.9 K for LiTiRuB18.
  • Found a strong positive correlation between transition temperature and the B-p density of states at Fermi surfaces.
  • Demonstrated that soft B-M hybrid modes play a crucial role in electron-phonon coupling.

Abstract

Metal borides are promising phonon-mediated superconductors, yet discovering new high superconducting transition temperature (Tc) bulk phases beyond MgB2-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 Tc > 5 K, reaching Tc = 28.9 K for LiTiRuB18. Statistical analysis reveals a strong positive correlation between Tc 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.

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Cite This Study

Liang et al. (2026) studied this question.

synapsesocial.com/papers/69abc0b85af8044f7a4e95a5https://doi.org/10.1021/acs.inorgchem.5c06103
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