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The elastic and electronic properties of Al x Ni y Zr z (AlNiZr, Al 2 NiZr 6 , AlNi 2 Zr, and Al 5 Ni 2 Zr) under pressure from 0 to 50 GPa have been investigated by using the density function theory (DFT) within the generalized gradient approximation (GGA). The elastic constants C ij  (GPa), Shear modulus G (GPa), Bulk modulus B (GPa), Poisson's ratio σ , Young's modulus E (GPa), and the ratio of G/B have been studied under a pressure scale to 50 GPa. The relationship between Young's modulus of Al x Ni y Zr z is Al 5 Ni 2 Zr &gt; AlNiZr &gt; Al 2 NiZr 6 &gt; AlNi 2 Zr, which indicates that the relationship between the stiffness of Al x Ni y Zr z is Al 5 Ni 2 Zr &gt; AlNiZr &gt; Al 2 NiZr 6 &gt; AlNi 2 Zr. The conditions are met at 30 and 50 GPa, respectively. What is more, the G/B ratios for AlNiZr, AlNi 2 Zr, Al 2 NiZr 6 , and Al 5 Ni 2 Zr classify these materials as brittle under zero pressure, while with the increasing of the pressure the G/B ratios of AlNiZr, AlNi 2 Zr, Al 2 NiZr 6 , and Al 5 Ni 2 Zr all become lower, which indicates that the pressure could enhance the brittle properties of these materials. Poisson's ratio studies show that AlNiZr, AlNi 2 Zr, and Al 2 NiZr 6 are all a central force, while Al 5 Ni 2 Zr is a non-central force pressure scale to 50 GPa. The energy band structure indicates that they are all metal. The relationship between the electrical conductivity of Al x Ni y Zr z is Al 2 NiZr 6 &gt; Al 5 Ni 2 Zr &gt; AlNi 2 Zr &gt; AlNiZr. What is more, compared with Al 5 Ni 2 Zr, AlNi 2 Zr has a smaller electron effective mass and larger atom delocalization. By exploring the elastic and electronic properties, they are all used as a superconducting material. However, Al 5 Ni 2 Zr is the best of them when used as a superconducting material.

First-Principle Studies on the Mechanical and Electronic Properties of AlxNiyZrz (x = 1~3, y = 1~2, z = 1~6) Alloy under Pressure