Br6Co2

MatHub2d-211-Br6Co2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -20.752
Free energy / atom (eV) -2.594

Lattice Parameters (basic)

a, b, c (Å): 6.205 6.205 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.558 6.558 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Co2
Property Value
Band gap 0.00 eV
E-fermi -5.236 eV
Vacuum level 1.568 eV
VBM -5.458 eV
CBM -4.742 eV
Work function 6.804 eV
Direct gap No

Density of States (DOS)

Br6Co2



Electronic band structure with SOC (PBE+SOC)

Br6Co2
Property Value
Band gap 0.66 eV
E-fermi -5.120 eV
VBM -5.376 eV
CBM -4.720 eV
Free energy (eV) -20.978
Free energy / atom (eV) -2.622

Vacuum potential

Br6Co2
Property Value
Band gap 0.00 eV
E-fermi -5.236 eV
Vacuum level 1.568 eV
VBM -5.458 eV
CBM -4.742 eV
Work function 6.804 eV

Elastic constant

Cij (N/m) xx yy xy
xx 26.228 5.738 -0.000
yy 5.738 26.228 -0.000
xy -0.000 -0.000 10.245
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.002
2.071
2.071
2.206
2.672
2.672
2.733
2.733
2.830
3.219
3.277
3.277
3.709
3.897
3.897
4.187
4.858
5.592
5.592
5.621
5.621
6.580

Other Properties

Property Value
from where c2db-1113