Te2Ti2

MatHub2d-1088-Te2Ti2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.27
Free energy (eV) -16.440
Free energy / atom (eV) -4.110

Lattice Parameters (basic)

a, b, c (Å): 3.608 3.608 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.828 3.828 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2Ti2
Property Value
Band gap 0.27 eV
E-fermi -1.688 eV
Vacuum level 3.194 eV
VBM -1.824 eV
CBM -1.551 eV
Work function 4.883 eV
Direct gap Yes

Density of States (DOS)

Te2Ti2



Electronic band structure with SOC (PBE+SOC)

Te2Ti2
Property Value
Band gap 0.23 eV
E-fermi -1.675 eV
VBM -1.788 eV
CBM -1.558 eV
Free energy (eV) -16.654
Free energy / atom (eV) -4.163

Vacuum potential

Te2Ti2
Property Value
Band gap 0.27 eV
E-fermi -1.688 eV
Vacuum level 3.194 eV
VBM -1.824 eV
CBM -1.551 eV
Work function 4.883 eV

Elastic constant

Cij (N/m) xx yy xy
xx -51.749 -78.791 -0.000
yy -78.791 -51.749 0.000
xy -0.000 0.000 13.521
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
0.238
0.238
0.265
4.566
4.566
4.826
4.826
6.364
6.491

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1705