• Formula : ZrTiSe4
  • Space Group : P2/m (10)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.1
    b = 3.669
    c = 6.2
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.151
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternary and quaternary selenide compounds M(I) Ti Zr Se4 (M(I)= Li, Ag),
    Materials Science Forum 91, 159 (1992)

Band structure with spin-orbit coupling