Abstract: Using a first-principles pseudopotential plane-wave method,the energetics,geometrical and electronic structures of B32-LiAl intermetallic compound and its point defective constructions are calculated.Based on the calculation and comparison on the heat of formation and the energy of formation of several point defective structures,the type and the geometrical configuration of point defects in B32-LiAl intermetallic compound are analyzed and forecasted.Results show that the major point defects in B32-LiAl inte...