Hf2Se6

MatHub2d-1494-Hf2Se6

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.39
Free energy (eV) -48.964
Free energy / atom (eV) -6.120

Lattice Parameters (basic)

a, b, c (Å): 3.751 5.452 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.748 5.450 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf2Se6
Property Value
Band gap 0.39 eV
E-fermi -2.318 eV
Vacuum level 2.757 eV
VBM -2.511 eV
CBM -2.124 eV
Work function 5.075 eV
Direct gap No

Density of States (DOS)

Hf2Se6



Electronic band structure with SOC (PBE+SOC)

Hf2Se6
Property Value
Band gap 0.26 eV
E-fermi -2.265 eV
VBM -2.393 eV
CBM -2.133 eV
Free energy (eV) -50.417
Free energy / atom (eV) -6.302

Vacuum potential

Hf2Se6
Property Value
Band gap 0.39 eV
E-fermi -2.318 eV
Vacuum level 2.757 eV
VBM -2.511 eV
CBM -2.124 eV
Work function 5.075 eV

Elastic constant

Cij (N/m) xx yy xy
xx 112.233 10.533 0.000
yy 10.533 79.011 0.000
xy 0.000 0.000 23.200
Phonon mode at Γ point (THz)
-0.005
-0.003
-0.002
1.007
1.205
1.472
1.655
1.668
1.706
2.574
3.743
3.776
3.811
4.206
4.341
4.563
4.638
4.750
5.173
5.451
5.708
6.165
8.057
8.099

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1742