Br2Sn1

MatHub2d-189-Br2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.17
Free energy (eV) -9.491
Free energy / atom (eV) -3.164

Lattice Parameters (basic)

a, b, c (Å): 4.389 4.389 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.361 4.361 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Sn1
Property Value
Band gap 2.17 eV
E-fermi -4.526 eV
Vacuum level 1.573 eV
VBM -4.807 eV
CBM -2.639 eV
Work function 6.100 eV
Direct gap No

Density of States (DOS)

Br2Sn1



Vacuum potential

Br2Sn1
Property Value
Band gap 2.17 eV
E-fermi -4.526 eV
Vacuum level 1.573 eV
VBM -4.807 eV
CBM -2.639 eV
Work function 6.100 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.941 4.364 -0.000
yy 4.364 15.941 -0.000
xy -0.000 -0.000 5.788
Phonon mode at Γ point (THz)
-0.003
0.001
0.001
1.684
1.684
2.765
2.765
3.356
4.772

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1932