Au2I2Se2

MatHub2d-1145-Au2I2Se2

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -11.913
Free energy / atom (eV) -1.985

Lattice Parameters (basic)

a, b, c (Å): 3.919 5.519 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.847 5.671 30.000
α, β, γ (°): 90.000 90.000 90.000
Au2I2Se2
Property Value
Band gap 0.00 eV
E-fermi -2.546 eV
Vacuum level 2.369 eV
VBM -2.546 eV
CBM -2.545 eV
Work function 4.915 eV
Direct gap No
Au2I2Se2



Au2I2Se2
Property Value
Band gap 0.00 eV
E-fermi -2.546 eV
Vacuum level 2.369 eV
VBM -2.546 eV
CBM -2.545 eV
Work function 4.915 eV
Cij (N/m) xx yy xy
xx 49.555 8.710 0.000
yy 8.710 21.009 0.000
xy 0.000 0.000 6.157
Phonon mode at Γ point (THz)

Property Value
from where c2db-37