Ag2Cl6

MatHub2d-17-Ag2Cl6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -13.489
Free energy / atom (eV) -1.686

Lattice Parameters (basic)

a, b, c (Å): 6.476 6.476 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.436 6.436 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag2Cl6
Property Value
Band gap 0.00 eV
E-fermi -5.938 eV
Vacuum level 1.632 eV
VBM -6.170 eV
CBM -5.635 eV
Work function 7.570 eV
Direct gap No

Density of States (DOS)

Ag2Cl6



Electronic band structure with SOC (PBE+SOC)

Ag2Cl6
Property Value
Band gap 0.52 eV
E-fermi -5.882 eV
VBM -6.169 eV
CBM -5.646 eV
Free energy (eV) -13.561
Free energy / atom (eV) -1.695

Vacuum potential

Ag2Cl6
Property Value
Band gap 0.00 eV
E-fermi -5.938 eV
Vacuum level 1.632 eV
VBM -6.170 eV
CBM -5.635 eV
Work function 7.570 eV

Elastic constant

Cij (N/m) xx yy xy
xx 8.420 8.701 0.000
yy 8.701 8.420 -0.000
xy 0.000 -0.000 -0.141
Phonon mode at Γ point (THz)
-3.304
-3.304
-0.013
-0.013
-0.013
1.590
1.590
1.860
1.860
1.880
2.139
2.530
3.046
3.046
3.533
3.533
4.094
6.353
6.401
6.493
6.493
6.518
7.296
7.296

Other Properties

Property Value
from where c2db-1092