Cr2S6

MatHub2d-1453-Cr2S6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.11
Free energy (eV) -41.399
Free energy / atom (eV) -5.175

Lattice Parameters (basic)

a, b, c (Å): 6.364 3.310 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.548 3.388 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cr2S6
Property Value
Band gap 0.11 eV
E-fermi -2.559 eV
Vacuum level 2.247 eV
VBM -2.621 eV
CBM -2.509 eV
Work function 4.806 eV
Direct gap No

Density of States (DOS)

Cr2S6



Electronic band structure with SOC (PBE+SOC)

Cr2S6
Property Value
Band gap 0.11 eV
E-fermi -2.568 eV
VBM -2.627 eV
CBM -2.521 eV
Free energy (eV) -41.430
Free energy / atom (eV) -5.179

Vacuum potential

Cr2S6
Property Value
Band gap 0.11 eV
E-fermi -2.559 eV
Vacuum level 2.247 eV
VBM -2.621 eV
CBM -2.509 eV
Work function 4.806 eV

Elastic constant

Cij (N/m) xx yy xy
xx -0.297 -0.746 0.000
yy -0.746 46.908 0.000
xy 0.000 0.000 -0.940
Phonon mode at Γ point (THz)
-0.025
-0.005
-0.005
1.349
1.424
1.975
3.167
3.212
3.486
4.432
5.183
5.242
5.833
6.174
6.423
7.175
7.713
7.857
8.097
8.524
8.760
8.819
16.440
16.487

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1730