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High-temperature superconductivity in ternary clathrate YCaH<sub>12</sub> under high pressures.

Binary hydrogen-rich compounds with H clathrate structures can serve as high-temperature superconductors under high pressures. Here, a novel ternary clathrate structure YCaH&lt;sub&gt;12&lt;/sub&gt; with space group &lt;i&gt;Pm&lt;/i&gt;-3&lt;i&gt;m&lt;/i&gt; is uncovered at high pressure using ab initio methods. It is predicted that YCaH&lt;sub&gt;12&lt;/sub&gt; can be stable above 180 GPa and decomposes into YH&lt;sub&gt;6&lt;/sub&gt; and CaH&lt;sub&gt;6&lt;/sub&gt; above 257 GPa. Our calculations show that YCaH&lt;sub&gt;12&lt;/sub&gt; is a potential high-temperature superconductor with Tc of 230 K at 180 GPa owing to the strong electron-phonon coupling related to the optical phonon softening of H-cages. The preeminent pressure-induced superconductive behavior under attainable pressure is encouraging in the ternary hydrides.

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