Alkaline-earth metal (Mg) polynitrides at high pressure as possible high-energy materials

Abstract

The <italic>P</italic>1̄-MgN₃ and <italic>P</italic>1̄-MgN₄ are predicted to become energetically stable under pressure, suggesting that it may be prepared by high-pressure synthesis. <italic>P</italic>1̄-MgN₃ and <italic>P</italic>1̄-MgN₄ are expected to release an enormously large amount of energy (2.83 and 2.01 kJ g⁻¹). The present study encourages experimental exploration of these promising materials in the future.