Br6Re2

MatHub2d-241-Br6Re2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.34
Free energy (eV) -31.108
Free energy / atom (eV) -3.888

Lattice Parameters (basic)

a, b, c (Å): 6.411 6.411 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.567 6.567 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Re2
Property Value
Band gap 1.34 eV
E-fermi -3.544 eV
Vacuum level 1.260 eV
VBM -3.788 eV
CBM -2.443 eV
Work function 4.804 eV
Direct gap No

Density of States (DOS)

Br6Re2



Vacuum potential

Br6Re2
Property Value
Band gap 1.34 eV
E-fermi -3.544 eV
Vacuum level 1.260 eV
VBM -3.788 eV
CBM -2.443 eV
Work function 4.804 eV

Elastic constant

Cij (N/m) xx yy xy
xx -1.942 -15.022 -0.000
yy -15.022 -1.942 -0.000
xy -0.000 -0.000 6.540
Phonon mode at Γ point (THz)
-0.922
-0.922
-0.003
0.001
0.001
2.145
2.159
2.159
2.506
2.708
2.956
2.956
4.386
4.386
4.526
4.526
4.533
4.765
4.769
4.769
5.114
5.303
5.531
5.531

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1175