Hf2S6

MatHub2d-1493-Hf2S6

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.16
Free energy (eV) -54.182
Free energy / atom (eV) -6.773

Lattice Parameters (basic)

a, b, c (Å): 3.619 5.153 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.608 5.145 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf2S6
Property Value
Band gap 1.16 eV
E-fermi -2.756 eV
Vacuum level 2.888 eV
VBM -2.999 eV
CBM -1.840 eV
Work function 5.644 eV
Direct gap No

Density of States (DOS)

Hf2S6



Electronic band structure with SOC (PBE+SOC)

Hf2S6
Property Value
Band gap 1.14 eV
E-fermi -2.756 eV
VBM -2.998 eV
CBM -1.854 eV
Free energy (eV) -55.494
Free energy / atom (eV) -6.937

Vacuum potential

Hf2S6
Property Value
Band gap 1.16 eV
E-fermi -2.756 eV
Vacuum level 2.888 eV
VBM -2.999 eV
CBM -1.840 eV
Work function 5.644 eV

Elastic constant

Cij (N/m) xx yy xy
xx 134.325 17.070 0.000
yy 17.070 87.717 0.000
xy 0.000 0.000 29.423
Phonon mode at Γ point (THz)
-0.004
-0.003
0.000
1.878
2.205
2.552
2.662
3.269
3.353
3.490
6.023
6.042
6.551
6.627
6.778
7.403
7.441
7.597
7.658
9.236
9.254
10.020
15.348
15.363

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1741