Altay, MehtapÖzışık, HacıÖzışık, HavvaDeligöz, Engin2023-12-192023-12-192018https://hdl.handle.net/20.500.12451/11349We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62). The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP package. We have computed the basic physical parameters such as lattice constants, bulk modulus, elastic constants. The elastic constants are calculated using stress-strain relationship and their corresponding elastic moduli of polycrystalline aggregate, including shear moduli (G), Young’s moduli (E), Poisson’s ratios (?), and elastic anisotropy values (A) are obtained. The electronic band structures, total and partial density of states of these materials are given. The calculations reveal that ScNiAl3 is mechanically stable and have a soft-ductile nature metallic compound.eninfo:eu-repo/semantics/openAccessScNiAl3Conference Object153156