Br6Cr2

MatHub2d-214-Br6Cr2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.81
Free energy (eV) -29.686
Free energy / atom (eV) -3.711

Lattice Parameters (basic)

a, b, c (Å): 6.575 6.575 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.670 6.670 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Cr2
Property Value
Band gap 0.81 eV
E-fermi -4.552 eV
Vacuum level 1.486 eV
VBM -4.906 eV
CBM -4.100 eV
Work function 6.038 eV
Direct gap No

Density of States (DOS)

Br6Cr2



Electronic band structure with SOC (PBE+SOC)

Br6Cr2
Property Value
Band gap 0.71 eV
E-fermi -4.508 eV
VBM -4.810 eV
CBM -4.096 eV
Free energy (eV) -29.888
Free energy / atom (eV) -3.736

Vacuum potential

Br6Cr2
Property Value
Band gap 0.81 eV
E-fermi -4.552 eV
Vacuum level 1.486 eV
VBM -4.906 eV
CBM -4.100 eV
Work function 6.038 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.689 -3.092 -0.000
yy -3.092 17.689 -0.000
xy -0.000 -0.000 10.390
Phonon mode at Γ point (THz)
-0.009
-0.007
-0.007
1.459
1.700
1.700
2.043
2.488
2.488
3.271
3.271
3.419
3.419
3.972
3.972
4.040
4.476
4.525
4.928
5.067
5.067
5.743
5.743
6.693

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1239