The recent observation of high critical temperature T _c in lanthanum and Yttrium hydrides confirms the key role of hydrogen cage (H-cage) in determining high superconductivity. Here, we present a new class of metastable H₁₂ clathrate structures based on the icosahedral cI24-Na that can be stabilized by incorporation of metal elements. Analysis shows that the charge transfer from metal atoms to H atoms contributes to forming the H₁₂ clathrate. Nine dynamically stable structures are identified to exhibit superconductivity, and a maximum T _c of 28 K is found in voids-doped Mo₆H₂₄. Calculations reveal that the low T _c is attributed to the weak interaction between H atoms in each cage due to the long H–H distance. The current results provide a possible route to design H-cage containing superconductors.

最近对镧和钇氢化物的高临界温度T _c的观察证实了氢笼（H-笼）在确定高超导性方面的关键作用。在这里，我们提出了一类新的基于二十面体cI 24-Na的亚稳态 H ₁₂包合物结构，该结构可以通过掺入金属元素来稳定。分析表明，从金属原子到 H 原子的电荷转移有助于形成 H ₁₂包合物。九个动态稳定的结构被确定为表现出超导性，在空洞掺杂的 Mo ₆ H _{24中发现最大}T _c为 28 K。计算表明，低T _c归因于每个笼中 H 原子之间的弱相互作用，这是由于 H-H 距离长。目前的结果为设计包含 H 笼的超导体提供了可能的途径。