Based on pseudopotential theory, with the dissembling of crystal framework, this paper calculated the atom potentials in the intermetallic compound Fe 3Al.

• 以矿物晶体结构、晶体化学理论为基础,根据镁电气石的晶胞参数、原子排列的特点等,提出了其最小纳米微粒的假设。