Prediction of crystal structures and superconductivity of actinium borides at high pressures

Abstract

Abstract To investigate potential compounds that may emerge in actinium borides at high-pressure conditions. In this work, we carried out systematic crystal structure search procedure on the Ac-B compounds from 0 to 300 GPa conditions based on evolutionary algorithms and density functional theory (DFT). We discovered a stable phase AcB6 at 0 GPa with common structure of hexaboride and three phases AcB, AcB8 and Ac2B11 at higher pressures in the Ac-B system. Our results show that Ac2B11 exhibits a Vickers hardness of approximately 31 GPa and a superconducting transition temperature Tc of 14.4 K at 0 GPa. The structure of Ac2B11 resembles a middle phase evolving from the hexaboride AcB6 towards a class of pentaboride structures, characterized by the formation of a B22 cage structure resulting from further boron enrichment based on the B20 cage, or derived from the partial dimerization of the B24 cage found in hexaborides. We believe that this configuration may hold significant potential as a parent matrix for the design of interesting ultra-hard materials with relatively high superconducting transition temperatures.