标题： 高压下的新型超导三元氢化物 显示英文标题

标题： Novel Superconducting Ternary Hydrides under High Pressure

摘要： 多元氢化物中丰富的化学组成带来了在较低压力下探索高温超导体的更多可能性。 在这里，我们基于元素替换构建了115种三元氢化物，使用了5种已报道原型结构中的16种金属元素。 我们采用了一种三步方法，分别从动力学稳定性、形成能和相对焓的角度筛选和研究这些候选结构。 基于这种方法，我们在空间群P-3m1中发现了三种具有氢笼结构的亚稳化合物，包括Y2CdH18， Y2InH18和Ca2SnH18。 所有结构在高压下都具有超导性，Tc高于110 K，这比液氮的超导温度更高。 我们的研究丰富了高压下新型三元氢化物的数据库，并为未来的理论和实验研究提供了见解。 显示英文摘要

摘要： The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16 metal elements within 5 reported prototype structures. We conducted a three-step approach to screen and study these candidate structures in the aspects of dynamical stability, formation energy and relative enthalpy, respectively. Based on this approach, we found three meta-stable compounds with hydrogen clathrate cages in the space group of P-3m1, including Y2CdH18, Y2InH18 and Ca2SnH18. All of the structures are superconductive under high pressure with Tc above 110 K, which is larger than the superconductive temperature of liquid nitrogen. Our study enriches the database of novel ternary hydrides under high pressure, and provides insight for future theoretical and experimental researches.