The physical-chemical properties and electronic structures of Al₂₄N₂₄ were optimized using density functional theory (DFT) at the B3LYP/6-31g(d) level. The results revealed four stable ground-state structures with point groups S₄, C₂, S₈, and O for Al₂₄N₂₄ clusters. None of the Al₂₄N₂₄ clusters exhibited p-type or n-type transport behavior in the gas phase, nor did they display bipolar characteristics; however, all four clusters favored hole transport. Based on the optimized gas-phase structures, nuclear independent chemical shift (NICS) values were calculated, confirming the aromaticity of all isomers. The IR-Raman spectra of the four clusters were analyzed, revealing that the internal vibration modes of each molecule significantly influenced the distribution of IR and Raman peak values. A slight blue shift in the IR spectra was observed with an increasing number of eight-membered rings, while no such shift was detected in the Raman spectra. Notably, the Al₂₄N₂₄ molecule with O symmetry contained six eight-membered rings, leading to vibrational spectra distinct from the other three clusters.