The structural and thermodynamic properties of the non-oxide superconductor ZnNNi 3 are investigated by using ab initio plane-wave pseudo potential density functional theory method within the generalized gradient approximation (GGA). The calculated lattice constants, the bulk modulus and its pressure derivative, and elastic constants of ZnNNi 3 at zero temperature and pressure are in good agreement with the available theoretical and experimental data. The thermodynamic properties of ZnNNi 3 are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature (P-V-T) relationship, the bulk modulus B 0 and bulk modulus B, the variations of the thermal expansion coefficient and the heat capacity C V , C P with pressure P and temperature T, as well as the Grüneisen parameter-pressure-temperature (-P-T) relationships are obtained systematically in the ranges of 0-70 GPa and 0-1000 K.