We have investigated the electronic and the magnetic properties of the molecule-based magnet M[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni) using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure were examined. The total energy calculations reveal that the ferromagnetic phase is a stable ground state for Co[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni). It is noteworthy that we predict the compounds Co[P(CN)(2)](2) and Co[N(CN)(2)](2) are ferromagnetic indirect semiconductor with a small band gap of 0.22 and 0.28 eV, respectively. (c) 2006 Elsevier B.V. All rights reserved.