Te2Zr1

MatHub2d-1096-Te2Zr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.40
Free energy (eV) -17.144
Free energy / atom (eV) -5.715

Lattice Parameters (basic)

a, b, c (Å): 3.923 3.923 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.907 3.907 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2Zr1
Property Value
Band gap 0.40 eV
E-fermi -2.728 eV
Vacuum level 2.591 eV
VBM -2.929 eV
CBM -2.532 eV
Work function 5.319 eV
Direct gap No

Density of States (DOS)

Te2Zr1



Electronic band structure with SOC (PBE+SOC)

Te2Zr1
Property Value
Band gap 0.23 eV
E-fermi -2.626 eV
VBM -2.739 eV
CBM -2.510 eV
Free energy (eV) -17.429
Free energy / atom (eV) -5.810

Vacuum potential

Te2Zr1
Property Value
Band gap 0.40 eV
E-fermi -2.728 eV
Vacuum level 2.591 eV
VBM -2.929 eV
CBM -2.532 eV
Work function 5.319 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.759 19.436 0.000
yy 19.436 50.759 0.000
xy 0.000 0.000 15.662
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
1.715
1.715
4.321
4.321
4.416
6.277

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-674