Te2Zr2

MatHub2d-1097-Te2Zr2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.49
Free energy (eV) -24.478
Free energy / atom (eV) -6.119

Lattice Parameters (basic)

a, b, c (Å): 3.749 3.749 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.777 3.777 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2Zr2
Property Value
Band gap 0.49 eV
E-fermi -0.974 eV
Vacuum level 3.567 eV
VBM -1.257 eV
CBM -0.762 eV
Work function 4.541 eV
Direct gap No

Density of States (DOS)

Te2Zr2



Electronic band structure with SOC (PBE+SOC)

Te2Zr2
Property Value
Band gap 0.38 eV
E-fermi -1.004 eV
VBM -1.201 eV
CBM -0.820 eV
Free energy (eV) -24.828
Free energy / atom (eV) -6.207

Vacuum potential

Te2Zr2
Property Value
Band gap 0.49 eV
E-fermi -0.974 eV
Vacuum level 3.567 eV
VBM -1.257 eV
CBM -0.762 eV
Work function 4.541 eV

Elastic constant

Cij (N/m) xx yy xy
xx 63.984 15.661 -0.000
yy 15.661 63.984 0.000
xy -0.000 0.000 24.162
Phonon mode at Γ point (THz)
-0.005
-0.005
0.001
0.567
0.567
2.584
4.101
4.101
4.747
4.747
6.452
7.439

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 64.82 64.75 4.00 4.09 -5.36 -5.11
electron -3.13 -2.37 33.87 59.26

Other Properties

Property Value
from where c2db-1722