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Different from conventional insulating or semiconducting boron nitride,metallicBN has received increasing attention in recent years as its intrinsic metallicity grants it great potential for broad applications. In this study, by assembling the experimentally synthesized pentagonal B2N3units, we have proposed the first pentagon-based three-dimensional (3D) metallic boron nitride, labeled penta-B4N7.First-principles calculations together with molecular dynamics simulations and convex hull diagram show that penta-B4N7is not only thermally, dy
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