| Summary: | In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu<sub>3</sub>, AuCu, and Au<sub>3</sub>Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the compounds. The calculated lattice parameters agreed with the experimental data, and the single-crystal elastic constants, elastic modulus <i>E</i>, shear modulus <i>G</i>, bulk modulus <i>B</i>, and Poisson’s ratio <i>ν</i> were calculated. For the Young’s and shear moduli, AuCu<sub>3</sub> showed the highest anisotropy, followed by AuCu and Au<sub>3</sub>Cu. The Poisson’s ratios of AuCu<sub>3</sub> and Au<sub>3</sub>Cu crystals were isotropic on (100) and (111) crystal planes and anisotropic on the (110) crystal plane. However, the Poisson’s ratio of the AuCu crystal was anisotropic on (100) and (111) crystal planes and isotropic on the (110) crystal plane.
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