Using the plane waves ultra-soft pseudo-potential technique based on the density functional theory (DFT), some basic properties of Nb3AlN were simulated, such as ground electronic states and thermodynamic performances.The simulation results showed that the properties of Nb3AlN were similar to that of metal, with good electrical conductivity and thermal conductivity.The heat capacity increased with increasing temperature and decreasing pressure.The Grüineisen parameter γ increased with increasing temperature, and decreased non-linearly as the pressure climbed up.The Debye temperature was influenced by temperature and pressure, which decreased with increasing temperature and climbed up with the increasing pressure rapidly.The simulation results of the relationship between Gibbs free energy and temperature showed that the synthesis of Nb3AlN through appropriate process was possible.