The lattice constant has been involved everywhere in the research area of material science and engineering. Even in metastable alloy systems, the lattice distortion is thought to be one of the most important factors in determining the physical properties of materials. Therefore, the regulation of the lattice constant is utmost important in the material science and engineering. The present study revealed estimation of equilibrium lattice parameter of nanoparticles with standard compositions using equilibrium molecular dynamics (MD) and density functional theory approach. Equilibrium lattice parameter with proper compositions are utmost physical parameter for the estimation of different physical parameter value subsequently pre-calculated by a series of single-step MD runs using the MD simulation package ‘LAMMPS’ and DFT simulation using Quantum Espresso. The edge length with minimum potential energy is the equilibrium lattice parameter and the corresponding potential energy value per atom is the cohesive energy for the nanoparticles. In this context, we came up with the idea of the present work. Such types of theoretical studies using atomistic approach will be reducing the number of experimental trials required as well as develop a new effective and favorable material for targeted applications. The present’s development indicates advancement in modern nanoalloy theory based on computational materials modeling and also motivates searching new materials and alloy systems with legitimate point of view which can effectively improve the performance of the nanoparticles and metallic alloys.