Br6Cu2

MatHub2d-215-Br6Cu2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.36
Free energy (eV) -15.538
Free energy / atom (eV) -1.942

Lattice Parameters (basic)

a, b, c (Å): 6.481 6.481 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.467 6.467 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Cu2
Property Value
Band gap 0.36 eV
E-fermi -5.122 eV
Vacuum level 1.640 eV
VBM -5.301 eV
CBM -4.941 eV
Work function 6.762 eV
Direct gap No

Density of States (DOS)

Br6Cu2



Electronic band structure with SOC (PBE+SOC)

Br6Cu2
Property Value
Band gap 0.26 eV
E-fermi -5.053 eV
VBM -5.177 eV
CBM -4.915 eV
Free energy (eV) -15.782
Free energy / atom (eV) -1.973

Vacuum potential

Br6Cu2
Property Value
Band gap 0.36 eV
E-fermi -5.122 eV
Vacuum level 1.640 eV
VBM -5.301 eV
CBM -4.941 eV
Work function 6.762 eV

Elastic constant

Cij (N/m) xx yy xy
xx -195.466 216.823 -0.000
yy 216.823 -195.466 0.000
xy -0.000 0.000 -206.145
Phonon mode at Γ point (THz)
-0.016
-0.016
-0.009
0.147
0.147
1.200
1.200
1.286
1.736
1.813
1.813
2.208
2.825
2.825
3.278
3.278
3.922
4.413
4.870
5.403
5.403
5.437
5.791
5.791

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1122