Mechanical and Electronic Properties of Iridium Nitride

Based on the structures of known transition metal compounds, the phase stabilities and mechanical properties of iridium nitride (IrN) in nine structures are explored by using ab initio calculations. The calculation results show that MnP-structured IrN (MnP–IrN) is not only the most energetically stable, but also mechanically and dynamically stable at the ground state. The hardness is estimated to be 12 GPa.