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In this research, the (001) nano-surfaces of SbNSr 3 with SbSr and NSr 2 terminations are investigated using the hybrid density functional theory (DFT) calculations. The structural, energetic, and electronic properties and also surface passivation effects are studied for different thicknesses of the nano-surfaces. The calculations showed that the surface rumpling of the SbSr termination was larger than that of the NSr 2 termination. The surface energy evaluation indicated that the difference in surface energy for the two terminations of (001) SbNSr 3 nano-surfaces was about 0.002 eV/Å2. Therefore, it can be said that both SbSr- and NSr 2 -terminated (001) surfaces of SbNSr 3 are stable. Both types of nano-surfaces demonstrated a metallic nature due to the surface states while the bulk has a semiconducting character. Hydrogen atoms were used for surface passivation to remove the surface states in the band gap. The hydrogen passivation opened the band gap for both types of nano-surfaces. The calculated band gap of the SbSr termination was smaller than that of the NSr 2 termination. The opened band gap in the SbSr-terminated nano-surfaces with the thicknesses of 3L–9L varied between 0.672 eV, 0.415 eV, 0.840 eV, and 0.808 eV. The calculated band gaps of the NSr 2 -terminated nano-surfaces were 1.776, 1.033, 1.249, and 1.029 eV for the thicknesses of 3L, 5L, 7L and, 9L, respectively. • The (001) nano-surfaces of SbNSr 3 are theoretically investigated. • The SbSr termination has stronger rumpling parameter than the NSr 2 termination. • The electronic surface state are removed by hydrogen passivation. • The opened band gap of the NSr 2 termination larger than that of the SbSr termination. [ABSTRACT FROM AUTHOR]