Br6Rh2

MatHub2d-244-Br6Rh2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.03
Free energy (eV) -22.713
Free energy / atom (eV) -2.839

Lattice Parameters (basic)

a, b, c (Å): 6.437 6.437 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.415 6.415 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Rh2
Property Value
Band gap 2.03 eV
E-fermi -4.686 eV
Vacuum level 1.581 eV
VBM -4.976 eV
CBM -2.946 eV
Work function 6.267 eV
Direct gap No

Density of States (DOS)

Br6Rh2



Vacuum potential

Br6Rh2
Property Value
Band gap 2.03 eV
E-fermi -4.686 eV
Vacuum level 1.581 eV
VBM -4.976 eV
CBM -2.946 eV
Work function 6.267 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.457 10.612 -0.000
yy 10.612 34.457 0.000
xy -0.000 0.000 11.922
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.002
2.141
2.141
2.248
2.929
2.929
3.048
3.159
4.041
4.041
4.785
4.785
4.873
4.873
5.385
5.538
6.557
6.840
6.840
7.079
7.079
7.334

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 33.65 33.57 -0.97 -1.80 -14.21 -4.17
electron -3.48 -3.54 2.76 2.67

Other Properties

Property Value
from where c2db-1178