Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study

A new phase of RhB_4 is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB_4, and analysis of the calculated enthalpy shows that o-RhB_4 belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB_4 structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.