• Formula : MgSi(CuS2)2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.563
    b = 6.448
    c = 6.179
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 1.7685 eV
    Direct Gap = 1.769 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425554

Band structure with spin-orbit coupling