AlMo3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Al atoms. Both Mo–Mo bond lengths are 2.49 Å. All Mo–Al bond lengths are 2.78 Å. Al is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing AlMo12 cuboctahedra.