Nowadays, the study of perovskite materialsPerovskite materials has become a focus of research due to its many fold uses. Perovskite materialsPerovskite materials have shown a large application in scintillators, solar cells, LEDs, and semiconductor devices. In the current work, we have studied perovskite materialsPerovskite materials AlXY3 (X = Cu, Mn; Y = Br, Cl, F) using the Density Functional Theory (DFTDensity Functional Theory (DFT)) technique. All the structures of AlXY3 are optimized through PBEPBE/LANL2DZ functional. The CDFT-based descriptorsDescriptors, namely, Ionization potential, electron affinity, and HOMO–LUMO gap of AlXY3, are found within the energy range of 3.126–6.571 eV, 1.706–3.479 eV, and 0.754–3.092 eV respectively. Perovskite materialsPerovskite materials AlCuBr3 and AlMnBr3 exhibit the highest and the lowest HOMO–LUMO gap, respectively. Our computed results show a gradually increasing trend in the magnitude of ionization potential, electron affinity, electronegativity, and electrophilicity index from AlXF3 to AlXCl3 to AlXBr3. The data specifies that AlCuBr3 and AlMnCl3 have the maximum stability for AlCuY3 and AlMnY3, respectively. Perovskite AlCuBr3 has displayed the maximum dipole moment. An attempt has been made to explore a correlation between the HOMO–LUMO energy gap and computed CDFT-based descriptorsDescriptors.