Materials that exhibit both superconductivity and nontrivial topological electronic structures have attracted considerable attention due to the potential for the realization of novel quantum states. Here, using swarm-intelligence structure prediction methodology and first-principles calculations, we have predicted a ternary double-metal boron clathrate superconductor LiLaB₈ with topologically protected surface states. B atoms in LiLaB₈ polymerize into two kinds of caged structures, i.e. B₁₂ and B₂₄ cages, enclosing Li and La atoms, respectively. LiLaB₈ can be possibly synthesized at the pressure above 75 GPa and recovered to ambient conditions with B cages well preserved. Electron-phonon coupling calculations show that LiLaB₈ is a potential superconductor with an estimated T_c of 2.4 K at 100 GPa, which increases to 9.5 K at ambient pressure. The enhanced superconductivity is considered to originate from softened mode related to the vibrations of La and B atoms. Electronic band structure calculations showcase the apparent “band inversion” of La 5d and B 2p orbitals. Z₂ invariant and topologically protected surface states demonstrate that LiLaB₈ is indeed a nontrivial-topological material. These results indicate LiLaB₈ is a superconductor with nontrivial band topology that helps in the study of fascinating phenomena arising from the interplay of and superconductivity and band topology.

由于具有实现新量子态的潜力，同时表现出超导性和非平凡拓扑电子结构的材料引起了相当大的关注。在这里，使用群体智能结构预测方法和第一性原理计算，我们预测了具有拓扑保护表面态的三元双金属硼笼形超导体 LiLaB _{8 。}LiLaB ₈中的B原子聚合成两种笼状结构，即B ₁₂和B ₂₄笼，分别将Li和La原子包围起来。锂硼₈可以在 75 GPa 以上的压力下合成，并在 B 笼保存完好的情况下恢复到环境条件。电子-声子耦合计算表明，LiLaB ₈是一种潜在的超导体，在 100 GPa 时估计T _c为 2.4 K，在环境压力下增加到 9.5 K。增强的超导性被认为源于与 La 和 B 原子的振动有关的软化模式。电子能带结构计算展示了 La 5d 和 B 2p 轨道明显的“能带反转”。Z ₂不变和拓扑保护的表面状态表明 LiLaB ₈确实是一种非平凡的拓扑材料。这些结果表明 LiLaB ₈是一种具有非平凡能带拓扑的超导体，有助于研究超导性和能带拓扑相互作用产生的迷人现象。