Br6Co2

MatHub2d-212-Br6Co2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.15
Free energy (eV) -19.468
Free energy / atom (eV) -2.434

Lattice Parameters (basic)

a, b, c (Å): 6.747 6.747 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.897 6.897 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Co2
Property Value
Band gap 0.15 eV
E-fermi -5.053 eV
Vacuum level 1.652 eV
VBM -5.116 eV
CBM -4.971 eV
Work function 6.705 eV
Direct gap No

Density of States (DOS)

Br6Co2



Electronic band structure with SOC (PBE+SOC)

Br6Co2
Property Value
Band gap 0.07 eV
E-fermi -5.046 eV
VBM -5.082 eV
CBM -5.015 eV
Free energy (eV) -19.511
Free energy / atom (eV) -2.439

Vacuum potential

Br6Co2
Property Value
Band gap 0.15 eV
E-fermi -5.053 eV
Vacuum level 1.652 eV
VBM -5.116 eV
CBM -4.971 eV
Work function 6.705 eV

Elastic constant

Cij (N/m) xx yy xy
xx 27.670 10.345 -0.000
yy 10.345 27.670 -0.000
xy -0.000 -0.000 8.663
Phonon mode at Γ point (THz)
-1.566
-1.341
-1.341
-0.005
0.012
0.012
1.084
1.198
1.198
2.029
2.029
2.204
2.531
2.531
2.689
2.689
3.131
3.131
3.514
3.514
3.852
4.066
4.168
4.939

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1233