• Formula : MgSiN2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.27078
    b = 6.46916
    c = 4.98401
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 4.1594 eV
    Direct Gap = 4.589 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Anisotropic thermal expansion of Mg Si N2 from 10 to 300 K as measured by neutron diffraction,
    Journal of Physics and Chemistry of Solids 61, 1285 (2000)

Band structure with spin-orbit coupling