| Based on the density functional theory, the crystal structure of H, N, O and He atoms in V metal are studied by using the ﬁrst-principles calculation method. The site occupations of H, O, N and He atoms in the interstitials of the Al lattice are discussed by crystal structure and formation energy. And, analyze electronic structure of Al by density of states, charge density and charge population. The study of results show that H, O and N atoms are in tetrahedron interstice and He atom is more stable in octahedral interstice of Al metal. In addition, the character of the bond between O, N and Al atom are strongly covalent state. Also, the character of the bond between H and Al atom is week. While the interactions between He and Al atom is dominated by Van der Walls force. Announce different behavior of electronic structure by H, O, N and He in Al atom to move forward a single step.