“…a body-centered tetragonal unit cell with Pd atoms at the body center. After the DFT optimization, the lattice constants were found to be a = b = 6.997 Å, and c = 5.920 Å, which are close to the experimentally reported values a = b = 6.863 Å, and c = 5.840 Å [29]. The Pd and Pb atoms are located in the high symmetry Wyckoff positions 4a (0,0,0.25), and 8h (0.1630,0.6630,0), respectively.…”