Br6Ti2

MatHub2d-253-Br6Ti2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.25
Free energy (eV) -30.321
Free energy / atom (eV) -3.790

Lattice Parameters (basic)

a, b, c (Å): 6.665 6.665 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.090 7.090 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Ti2
Property Value
Band gap 2.25 eV
E-fermi -5.275 eV
Vacuum level 1.538 eV
VBM -5.546 eV
CBM -3.299 eV
Work function 6.812 eV
Direct gap No

Density of States (DOS)

Br6Ti2



Electronic band structure with SOC (PBE+SOC)

Br6Ti2
Property Value
Band gap 2.24 eV
E-fermi -5.274 eV
VBM -5.537 eV
CBM -3.300 eV
Free energy (eV) -30.497
Free energy / atom (eV) -3.812

Vacuum potential

Br6Ti2
Property Value
Band gap 2.25 eV
E-fermi -5.275 eV
Vacuum level 1.538 eV
VBM -5.546 eV
CBM -3.299 eV
Work function 6.812 eV

Elastic constant

Cij (N/m) xx yy xy
xx 20.897 1.558 0.000
yy 1.558 20.897 0.000
xy 0.000 0.000 9.669
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.002
0.805
0.930
1.446
1.446
2.953
2.953
3.072
3.072
3.406
3.406
3.484
3.527
3.527
4.708
4.829
5.239
5.722
5.722
6.933
6.933
8.762

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1323