Hf1Te2

MatHub2d-673-Hf1Te2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.39
Free energy (eV) -18.290
Free energy / atom (eV) -6.097

Lattice Parameters (basic)

a, b, c (Å): 3.909 3.909 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.911 3.911 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1Te2
Property Value
Band gap 0.39 eV
E-fermi -2.798 eV
Vacuum level 2.232 eV
VBM -2.995 eV
CBM -2.602 eV
Work function 5.030 eV
Direct gap No

Density of States (DOS)

Hf1Te2



Electronic band structure with SOC (PBE+SOC)

Hf1Te2
Property Value
Band gap 0.16 eV
E-fermi -2.787 eV
VBM -2.864 eV
CBM -2.705 eV
Free energy (eV) -19.187
Free energy / atom (eV) -6.396

Vacuum potential

Hf1Te2
Property Value
Band gap 0.39 eV
E-fermi -2.798 eV
Vacuum level 2.232 eV
VBM -2.995 eV
CBM -2.602 eV
Work function 5.030 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.245 19.525 0.000
yy 19.525 56.245 -0.000
xy 0.000 -0.000 18.360
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
1.693
1.693
3.579
3.579
4.598
5.303

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-500