Cl6Ti2

MatHub2d-511-Cl6Ti2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.63
Free energy (eV) -35.292
Free energy / atom (eV) -4.412

Lattice Parameters (basic)

a, b, c (Å): 6.008 6.008 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)

Cl6Ti2
Property Value
Band gap 2.63 eV
E-fermi -5.338 eV
Vacuum level 1.885 eV
VBM -5.593 eV
CBM -2.960 eV
Work function 7.224 eV
Direct gap No

Density of States (DOS)

Cl6Ti2



Electronic band structure with SOC (PBE+SOC)

Cl6Ti2
Property Value
Band gap 2.63 eV
E-fermi -5.329 eV
VBM -5.601 eV
CBM -2.971 eV
Free energy (eV) -35.314
Free energy / atom (eV) -4.414

Vacuum potential

Cl6Ti2
Property Value
Band gap 2.63 eV
E-fermi -5.338 eV
Vacuum level 1.885 eV
VBM -5.593 eV
CBM -2.960 eV
Work function 7.224 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.117 -1.459 0.000
yy -1.459 17.117 -0.000
xy 0.000 -0.000 9.288
Phonon mode at Γ point (THz)
-1.257
-1.257
-0.007
-0.007
-0.005
2.758
2.758
2.806
3.382
3.561
3.753
3.753
5.119
5.119
5.852
5.852
5.939
6.556
6.556
6.717
7.236
8.134
8.134
9.876

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13632