“…For the both XC potentials, the calculated lattice constants agree well with the available experimental data, their deviations are in the ranges of -1.4% ~ 5.1% and -3.8% ~ 2.6% for GGA-PBE and LDA-CAPZ potentials, respectively. For D0 22 -Ga 3 Zr, our calculated lattice parameters with GGA-PBE potential are very close to the results (a = 3.9875 Å, c = 8.7961 Å) in previous DFT calculation [7]. Besides that, our calculated formation energy ΔE f (D0 22 -Ga 3 Zr) is also accordance with the previous calculation [7].…”