Based on the calculated findings that the sizes of encaged clusters determine the structures and the stability of C 80 -based trimetallic nitride fullerenes (TNFs), more extensive density functional theory calculations were performed on M 3 N@C 68 , M 3 N@C 78 and M 3 N@C 80 (M=Sc, Y and La). The calculated results demonstrated that the structures and stability undergo a transition with the increasing of the sizes of the cages and clusters. Sc 3 N is planar inside the three considered cages, Y 3 N is slightly pyramidal inside C 68 -6140 and C 78 -5 and planar inside I h C 80 -7, however, La 3 N is pyramidal inside all the three cages. Those cages with pyramidal clusters inside deformed considerably, compared with their parent cages. In these cases, the bonding of metallic atoms toward the cages does not play an important role, and the encaged cluster tends to be located inside the cages with the largest M-M and M-C distances so that the strain energy can be released mostly. These calculations revealed the size effect of fullerene cages and encaged clusters, and can explain the position priority of M 3 N inside fullerene cages and the differences in yield of M 3 N@C 2n .trimetallic nitride fullerenes (TNFs), density functional theory (DFT), size effect, stability