Te2W1

MatHub2d-1093-Te2W1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.04
Free energy (eV) -16.822
Free energy / atom (eV) -5.607

Lattice Parameters (basic)

a, b, c (Å): 3.550 3.550 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.562 3.562 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2W1
Property Value
Band gap 1.04 eV
E-fermi -1.734 eV
Vacuum level 2.677 eV
VBM -1.955 eV
CBM -0.920 eV
Work function 4.411 eV
Direct gap Yes

Density of States (DOS)

Te2W1



Electronic band structure with SOC (PBE+SOC)

Te2W1
Property Value
Band gap 0.62 eV
E-fermi -1.344 eV
VBM -1.614 eV
CBM -0.998 eV
Free energy (eV) -17.209
Free energy / atom (eV) -5.736

Vacuum potential

Te2W1
Property Value
Band gap 1.04 eV
E-fermi -1.734 eV
Vacuum level 2.677 eV
VBM -1.955 eV
CBM -0.920 eV
Work function 4.411 eV

Elastic constant

Cij (N/m) xx yy xy
xx 87.997 15.423 -0.000
yy 15.423 87.997 -0.000
xy -0.000 -0.000 36.287
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
3.517
3.517
5.208
5.702
5.702
7.084

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 85.42 85.43 -1.77 -1.86 -475.66 -429.34
electron -7.18 -7.27 16.74 16.32

Other Properties

Property Value
from where c2db-666