Ag2Br6

MatHub2d-14-Ag2Br6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -11.709
Free energy / atom (eV) -1.464

Lattice Parameters (basic)

a, b, c (Å): 6.843 6.843 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.826 6.826 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag2Br6
Property Value
Band gap 0.00 eV
E-fermi -5.363 eV
Vacuum level 1.645 eV
VBM -5.521 eV
CBM -5.199 eV
Work function 7.007 eV
Direct gap No

Density of States (DOS)

Ag2Br6



Electronic band structure with SOC (PBE+SOC)

Ag2Br6
Property Value
Band gap 0.23 eV
E-fermi -5.318 eV
VBM -5.431 eV
CBM -5.200 eV
Free energy (eV) -12.012
Free energy / atom (eV) -1.502

Vacuum potential

Ag2Br6
Property Value
Band gap 0.00 eV
E-fermi -5.363 eV
Vacuum level 1.645 eV
VBM -5.521 eV
CBM -5.199 eV
Work function 7.007 eV

Elastic constant

Cij (N/m) xx yy xy
xx 6.306 6.935 -0.000
yy 6.935 6.306 -0.000
xy -0.000 -0.000 -0.315
Phonon mode at Γ point (THz)
-1.583
-1.583
-0.006
-0.003
-0.003
0.975
0.975
0.978
1.221
1.221
1.319
1.515
2.168
2.168
2.349
2.349
2.814
3.869
4.471
4.729
4.729
4.761
5.088
5.088

Other Properties

Property Value
from where c2db-1090