Br6Cr2

MatHub2d-213-Br6Cr2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.83
Free energy (eV) -31.395
Free energy / atom (eV) -3.924

Lattice Parameters (basic)

a, b, c (Å): 6.343 6.343 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.507 6.507 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Cr2
Property Value
Band gap 1.83 eV
E-fermi -5.091 eV
Vacuum level 1.494 eV
VBM -5.386 eV
CBM -3.554 eV
Work function 6.585 eV
Direct gap No

Density of States (DOS)

Br6Cr2



Vacuum potential

Br6Cr2
Property Value
Band gap 1.83 eV
E-fermi -5.091 eV
Vacuum level 1.494 eV
VBM -5.386 eV
CBM -3.554 eV
Work function 6.585 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.753 0.384 -0.000
yy 0.384 17.753 -0.000
xy -0.000 -0.000 8.685
Phonon mode at Γ point (THz)
-0.012
-0.009
-0.009
1.665
1.665
2.262
2.450
2.450
2.703
3.008
3.008
3.443
3.443
3.486
3.754
3.754
4.297
4.498
4.980
5.074
5.074
5.601
5.601
6.660

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6088