We report the elastic, electronic, and vibrational properties of hexagonal ${\text{Re}}_3\text{N}$ rhenium nitride from experiment and theory using density-functional-theory-based atomistic model calculations. ${\text{Re}}_3\text{N}$ was formed at 12 and 20 GPa at about 2000 K in a laser-heated diamond-anvil cell and recovered at ambient conditions. The structural model proposed recently is confirmed by a comparison of the vibrational properties obtained from Raman spectroscopy and from theory, which are in very good agreement. The mode Grüneisen parameters are reported from the pressure-dependent shift of the vibrational modes. The calculated density of electronic states at the Fermi level shows that ${\text{Re}}_3\text{N}$ is metallic in the pressure range 0–20 GPa.

• Received 27 August 2010

DOI:https://doi.org/10.1103/PhysRevB.82.224106