Hf2Si2Te2

MatHub2d-1787-Hf2Si2Te2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.00
Free energy (eV) -41.244
Free energy / atom (eV) -6.874

Lattice Parameters (basic)

a, b, c (Å): 3.667 3.667 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.656 3.656 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf2Si2Te2
Property Value
Band gap 0.00 eV
E-fermi -0.960 eV
Vacuum level 3.788 eV
VBM -0.964 eV
CBM -0.960 eV
Work function 4.748 eV
Direct gap No

Density of States (DOS)

Hf2Si2Te2



Vacuum potential

Hf2Si2Te2
Property Value
Band gap 0.00 eV
E-fermi -0.960 eV
Vacuum level 3.788 eV
VBM -0.964 eV
CBM -0.960 eV
Work function 4.748 eV

Elastic constant

Cij (N/m) xx yy xy
xx 173.452 31.574 0.000
yy 31.574 173.452 0.000
xy 0.000 0.000 68.021
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
1.735
1.735
2.592
4.017
4.017
4.062
4.388
4.388
5.165
5.707
5.707
8.139
8.139
9.247
9.484

Other Properties

Property Value
from where JVASP-19990