Atomistic simulation on the site preference and mechanical properties of Th3Co4+xAl12−x and U3Co4+xAl12−x

It is seen from figure that the substitution of Co for Al at all the four sites 2b, 4f, 6h and 12k decrease the cohesive energy of U3Co4+xAl12−x, which means that the Co atoms can play a role in stabilizing the structure. The Co atoms strongly prefer 6h sites.