In this paper, rare-earth doped M-type strontium hexaferrite magnetic nanoparticles SrHo_xGd_ySm_zFe_{(12−(x+z+y))}O₁₉ (x = y = z = 0.01) have been prepared by the sol–gel combustion method for the first time. The properties of the material were investigated using XRD, FTIR spectroscopy, Raman spectroscopy, SEM, UV-Vis spectroscopy, and VSM. X-ray analysis revealed that a magnetic single-phase was formed with a crystallite average size of 49 nm. FTIR spectra confirmed the formation of the structure of the hexaferrite phase. Raman analysis confirmed the formation of all crystallographic hexaferrite sites. A shift in the octahedral site frequencies and a significant shift were observed at site 12k and 2a, indicating that the doping elements occupied these sites. The SEM analysis showed that the particles were different in shape and slightly agglomerated. The EDS result confirmed the purity of the sample. The calculated band gap from the UV-Vis NIR spectroscopy spectra of the sample was 1.62 eV. The magnetic analysis of the sample material at room temperature revealed a coercivity of 5257.63 Oe, saturation magnetization of 67.72 emu g⁻¹, remanence ratio of 0.52, a maximum magnetic energy product of 1.06 MGOe and Curie temperature of T_c = 765 K. First-principles calculations were conducted on multiple configurations of SrFe_12−xX_xO₁₉ with x = 0, 0.5 and X = Sm, Gd, Ho. The site preference of each doping element was determined, and the effect of the doping on the structural, electronic, and magnetic properties of the compound was studied. The magnetic properties of this rare earth (Gd, Ho, Sm) doped strontium hexaferrite indicated that this compound could be used in both permanent magnets and water treatment application.