Band structure calculations for Ag 3 AuSe 2 and Ag 3 AuTe 2 conducted using the hybrid mBJ method are illustrated in Figure . Our calculations show that both materials are narrow-gap semiconductors, in agreement with previous DFT studies using PBE exchangecorrelation functionals by Faizan et al. The general shape and features of our mBJ band structures also closely align with their results. Other PBE-calculated gaps in the literature, however, are significantly smaller than our mBJ-calculated gaps. This result is not surprising, as PBE exchangecorrelation functionals are known to underestimate band gaps, whereas the mBJ functional used here is expected to yield more accurate band gap predictions. Specifically, Ag 3 AuSe 2 exhibits a direct band gap of 0.94 eV at the Γ point, while Ag 3 AuTe 2 shows an indirect band gap of 0.52 eV between the Γ and N high-symmetry points. Indeed, these values are in good agreement with experimentally determined band gaps, as summarized in Figure . Additionally, the contributions of atomic states to the band structure were analyzed by projecting the Kohn-Sham states over the different orbitals. Results are color-coded in Figure . The dominant contributions in the DOS are primarily from Ag(d), Te/Se(p) and Ag(s) states.