In this paper, the effects of substitution of Au for Cu on the structural, mechanical, thermodynamic, and electronic properties of Cu 6 Sn 5 intermetallic compound (IMC) are studied based on first-principles calculations. The results manifest that doping Au in Cu 6 Sn 5 IMC can form a thermodynamically more stable structure than the pure phase. It is also found that, with the increasing in Au concentration, the volume, anisotropic property, and ductility of Cu 6 Sn 5 IMC increase. However, doping Au weakens the shear modulus, Young's modulus, hardness, and Debye temperature of Cu 6 Sn 5 IMC. The electronic density of states displays that the Au-doped Cu 6 Sn 5 IMC has higher thermodynamic stability than the pure phase.