Prediction of an unusual trigonal phase of superconducting LaH${}_{10}$ stable from 250 to 425 GPa pressure

Abstract

Based on evolutionary crystal structure searches in combination with ab initio calculations, we predict an unusual structural phase of the superconducting LaH${}_{10}$ that is stable from about 250 GPa to 425 GPa pressure. This new phase belongs to a trigonal $R\bar{3}m$ crystal lattice with an atypical cell angle, ${\alpha }_{rhom}$ $\sim$ 24.56${}^{\circ }$. We find that the new structure contains three units of LaH${}_{10}$ in its primitive cell, unlike the previously known trigonal phase, where primitive cell contains only one LaH${}_{10}$ unit. In this phase, a 32-H atoms cage encapsulates La atoms, analogous to the lower pressure face centred cubic phase. However, the hydrogen cages of the trigonal phase consist of quadrilaterals and hexagons, in contrast to the cubic phase, that exhibits squares and regular hexagons. Surprisingly, the shortest H-H distance in the new phase is shorter than that of the lower pressure cubic phase and of atomic hydrogen metal. We find a structural phase transition from trigonal to hexagonal at 425 GPa, where the hexagonal crystal lattice coincides with earlier predictions. Solving the anisotropic Migdal-Eliashberg equations we obtain that the predicted trigonal phase (for standard values of the Coulomb pseudopotential) is expected to become superconducting at a critical temperature of about 175 K, which is less than $T_c\sim$250 K measured for cubic LaH${}_{10}$.

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