Cl6Ti2

MatHub2d-512-Cl6Ti2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.61
Free energy (eV) -34.568
Free energy / atom (eV) -4.321

Lattice Parameters (basic)

a, b, c (Å): 6.236 6.236 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.726 6.726 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Ti2
Property Value
Band gap 2.61 eV
E-fermi -5.738 eV
Vacuum level 1.649 eV
VBM -6.003 eV
CBM -3.389 eV
Work function 7.387 eV
Direct gap No

Density of States (DOS)

Cl6Ti2



Electronic band structure with SOC (PBE+SOC)

Cl6Ti2
Property Value
Band gap 2.61 eV
E-fermi -5.681 eV
VBM -6.006 eV
CBM -3.397 eV
Free energy (eV) -34.589
Free energy / atom (eV) -4.324

Vacuum potential

Cl6Ti2
Property Value
Band gap 2.61 eV
E-fermi -5.738 eV
Vacuum level 1.649 eV
VBM -6.003 eV
CBM -3.389 eV
Work function 7.387 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.648 9.191 -0.000
yy 9.191 30.648 -0.000
xy -0.000 -0.000 10.729
Phonon mode at Γ point (THz)
-0.006
-0.005
-0.005
1.424
1.493
2.364
2.364
4.228
4.690
4.690
4.895
4.895
5.144
5.144
5.385
5.385
6.987
6.987
7.188
7.388
7.865
8.640
8.640
10.683

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1324