C2F6O6S2Zn1

MatHub2d-341-C2F6O6S2Zn1

Basic properties

Property Value
Space group (147, 'P-3')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 6.07
Free energy (eV) -92.558
Free energy / atom (eV) -5.445

Lattice Parameters (basic)

a, b, c (Å): 4.925 4.925 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.022 5.022 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2F6O6S2Zn1
Property Value
Band gap 6.07 eV
E-fermi -5.347 eV
Vacuum level 2.249 eV
VBM -5.647 eV
CBM 0.423 eV
Work function 7.596 eV
Direct gap No

Density of States (DOS)

C2F6O6S2Zn1



Vacuum potential

C2F6O6S2Zn1
Property Value
Band gap 6.07 eV
E-fermi -5.347 eV
Vacuum level 2.249 eV
VBM -5.647 eV
CBM 0.423 eV
Work function 7.596 eV

Elastic constant

Cij (N/m) xx yy xy
xx 35.769 1.284 0.000
yy 1.284 35.769 0.000
xy 0.000 0.000 17.243
Phonon mode at Γ point (THz)
-0.037
-0.037
-0.022
1.233
1.233
1.456
1.464
1.651
1.651
2.766
2.766
3.439
4.407
4.585
4.585
6.314
6.541
6.541
7.158
7.158
7.164
10.028
10.209
10.209
10.220
10.220
10.274
14.858
14.858
14.921
14.921
16.685
16.685
16.871
16.871
18.296
18.467
21.827
21.838
30.262
30.664
33.439
33.439
33.508
33.508
34.316
34.357
34.393
34.393
34.847
34.847

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27982