Rh1S2

MatHub2d-996-Rh1S2

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic
Band gap (PBE) (eV) 0.00
Free energy (eV) -12.534
Free energy / atom (eV) -4.178

Lattice Parameters (basic)

a, b, c (Å): 3.414 3.414 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.355 3.355 30.000
α, β, γ (°): 90.000 90.000 120.000
Rh1S2
Property Value
Band gap 0.00 eV
E-fermi -2.860 eV
Vacuum level 2.303 eV
VBM -2.860 eV
CBM -2.860 eV
Work function 5.163 eV
Direct gap Yes
Rh1S2
Property Value
Band gap 0.00 eV
E-fermi -2.860 eV
Vacuum level 2.303 eV
VBM -2.860 eV
CBM -2.860 eV
Work function 5.163 eV
Cij (N/m) xx yy xy
xx 43.989 17.961 0.000
yy 17.961 43.989 -0.000
xy 0.000 -0.000 13.014
Phonon mode at Γ point (THz)
-5.362
0.001
0.001
0.027
5.222
5.222
8.439
8.439
9.217

Property Value
from where c2db-599