Te2Ti1

MatHub2d-1087-Te2Ti1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.75
Free energy (eV) -12.885
Free energy / atom (eV) -4.295

Lattice Parameters (basic)

a, b, c (Å): 3.737 3.737 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.836 3.836 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2Ti1
Property Value
Band gap 0.75 eV
E-fermi -2.688 eV
Vacuum level 2.401 eV
VBM -2.997 eV
CBM -2.244 eV
Work function 5.089 eV
Direct gap No

Density of States (DOS)

Te2Ti1



Electronic band structure with SOC (PBE+SOC)

Te2Ti1
Property Value
Band gap 0.62 eV
E-fermi -2.544 eV
VBM -2.889 eV
CBM -2.266 eV
Free energy (eV) -13.098
Free energy / atom (eV) -4.366

Vacuum potential

Te2Ti1
Property Value
Band gap 0.75 eV
E-fermi -2.688 eV
Vacuum level 2.401 eV
VBM -2.997 eV
CBM -2.244 eV
Work function 5.089 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.690 15.294 0.000
yy 15.294 46.690 -0.000
xy 0.000 -0.000 15.698
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
1.524
1.524
4.241
5.217
5.217
7.062

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-648