Theoretical study of magnetism in RM12B6 compounds (R=Y, La or Ce; M=Fe, Co)

►Full-potential electronic structure calculations for RM12B6 compounds were performed. ►In LaFe12B6 low and high moment states were found in accord with previous studies. ► Magnetic moments obtained for YCo12B6 and LaCo12B6 agree fairly with experiment. ►In CeCo12B6 discrepancy between theory and experiment seems to be more pronounced. ►It was found that Fe (Co) atoms prefer 18(h) (18(g)) sites in accord with experiment.