Analysis of the ground state properties of Ru, Fe, and Os based M4Al3B2, M3Al2B2, and M9AlxB8 (x = 3, 5) compounds using DFT

Ru₄Al₃B₂, Fe₄Al₃B₂, Os₄Al₃B₂, Fe₃Al₂B₂, Ru₃Al₂B₂, Os₃Al₂B₂, Ru₉Al₃B₈, Os₉Al₃B₈, Fe₉Al₃B₈, Ru₉Al₅B₈, Os₉Al₅B₈, and Fe₉Al₅B₈ compounds were calculated using ab initio methods based on density functional theory (DFT). The calculations were performed using the VASP software, adopting the GGA-PBE approach, and the structures were optimized. Mechanical stability was evaluated using elastic constants, while phonon spectra were utilized for the analysis of vibrational stability.