The partial density of states (PDOS) calculations in Fig. reveal that hybridization of the d-orbitals of transition metal atoms and p-orbitals of alkaline/alkali-metal atoms occurs near the Fermi level. In BaCuF 6 , K 6 TcO 6 and Na 6 TcO 6 ferromagnetic materials, spin-up electrons dominate around the Fermi level. On the contrary, both spin-up and spin-down electrons contribute approximately equally in Rb 6 IrO 6 antiferromagnetic material. It is also found that the contributions from p-orbitals of transition metal atoms and s-orbitals of alkaline/alkali metal atoms for PDOS near the Fermi level are negligible. shows the Bader charge transfer (∆q) of each atomic species of the spintronics materials. The A and M atoms lose electrons, although O and F atoms gain electrons. Therefore, A-X and M-X bond lengths have ionic character. The O atoms draw more than one electron as they can acquire up to two. In contrast, the F atoms acquire less than one electron. It evidences that the alkali metal elements are in their usual oxidization state, +1. At the same time, the Ba has its common oxidization state (+2) as Ba is an alkaline earth metal. The transition metal element Tc of Na 6 TcO 6 material have an oxidization state between +2 and +3, whereas that of K 6 TcO 6 is +2. The oxidization state of Ir in Rb 6 IrO 6 is also between +2 and +3. Cu atoms of BaCuF 6 have an oxidization state between +1 and +2. As described before, MO 6 octahedra and AO 4 rectangles are in A 6 MO 6 , and CuF 6 octahedra and BaF 12 cuboctahedra are in BaCuF 6 . Based on the data in Table , it can be shown that A 6 MO 6 materials contain MO 5- 6 and AO 4- 4 complexes, while BaCuF 6 has CuF 2- 6 and BaF 5- 12 complexes.