Hf2Se6

MatHub2d-1495-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): 3.734 5.438 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.748 5.449 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 -2.319 eV
Vacuum level 2.745 eV
VBM -2.512 eV
CBM -2.126 eV
Work function 5.064 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 -2.264 eV
VBM -2.392 eV
CBM -2.130 eV
Free energy (eV) -50.417
Free energy / atom (eV) -6.302

Vacuum potential

Hf2Se6
Property Value
Band gap 0.39 eV
E-fermi -2.319 eV
Vacuum level 2.745 eV
VBM -2.512 eV
CBM -2.126 eV
Work function 5.064 eV

Elastic constant

Cij (N/m) xx yy xy
xx 110.171 8.558 0.000
yy 8.558 80.353 0.000
xy 0.000 0.000 20.555
Phonon mode at Γ point (THz)
-0.115
-0.050
-0.041
1.119
1.176
1.194
1.414
1.577
1.647
2.519
3.602
3.656
3.853
4.182
4.333
4.563
4.634
4.758
5.183
5.534
5.744
6.184
8.061
8.100

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5896