Cl6W2

MatHub2d-517-Cl6W2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.89
Free energy (eV) -37.098
Free energy / atom (eV) -4.637

Lattice Parameters (basic)

a, b, c (Å): 5.557 5.557 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.571 5.571 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6W2
Property Value
Band gap 0.89 eV
E-fermi -2.995 eV
Vacuum level 1.889 eV
VBM -3.265 eV
CBM -2.374 eV
Work function 4.884 eV
Direct gap Yes

Density of States (DOS)

Cl6W2



Vacuum potential

Cl6W2
Property Value
Band gap 0.89 eV
E-fermi -2.995 eV
Vacuum level 1.889 eV
VBM -3.265 eV
CBM -2.374 eV
Work function 4.884 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.788 26.827 -0.000
yy 26.827 59.788 0.000
xy -0.000 0.000 16.480
Phonon mode at Γ point (THz)
-0.001
-0.001
0.002
2.671
2.671
3.695
3.695
3.996
4.536
4.536
5.873
6.050
7.874
8.015
8.015
8.074
8.074
8.634
9.228
9.228
9.682
9.682
10.327
10.390

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1203