S6V2

MatHub2d-1695-S6V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.34
Free energy (eV) -42.782
Free energy / atom (eV) -5.348

Lattice Parameters (basic)

a, b, c (Å): 3.243 4.878 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.445 4.918 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S6V2
Property Value
Band gap 0.34 eV
E-fermi -1.907 eV
Vacuum level 3.069 eV
VBM -2.078 eV
CBM -1.738 eV
Work function 4.976 eV
Direct gap No

Density of States (DOS)

S6V2



Electronic band structure with SOC (PBE+SOC)

S6V2
Property Value
Band gap 0.34 eV
E-fermi -1.931 eV
VBM -2.102 eV
CBM -1.763 eV
Free energy (eV) -42.798
Free energy / atom (eV) -5.350

Vacuum potential

S6V2
Property Value
Band gap 0.34 eV
E-fermi -1.907 eV
Vacuum level 3.069 eV
VBM -2.078 eV
CBM -1.738 eV
Work function 4.976 eV

Elastic constant

Cij (N/m) xx yy xy
xx 93.854 12.988 0.000
yy 12.988 90.238 0.000
xy 0.000 0.000 33.176
Phonon mode at Γ point (THz)
-0.010
-0.007
-0.006
1.710
2.426
2.862
3.287
3.412
3.503
4.617
5.412
6.062
7.008
8.066
8.209
8.454
8.712
9.148
9.246
10.139
10.497
10.957
15.958
16.020

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1803