O18Te8

MatHub2d-888-O18Te8

Basic properties

Property Value
Space group (147, 'P-3')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.61
Free energy (eV) -138.872
Free energy / atom (eV) -5.341

Lattice Parameters (basic)

a, b, c (Å): 9.422 9.422 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 9.481 9.481 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O18Te8
Property Value
Band gap 2.61 eV
E-fermi -4.860 eV
Vacuum level 1.646 eV
VBM -5.164 eV
CBM -2.552 eV
Work function 6.506 eV
Direct gap No

Density of States (DOS)

O18Te8



Vacuum potential

O18Te8
Property Value
Band gap 2.61 eV
E-fermi -4.860 eV
Vacuum level 1.646 eV
VBM -5.164 eV
CBM -2.552 eV
Work function 6.506 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.751 21.398 -0.000
yy 21.398 52.751 -0.000
xy -0.000 -0.000 15.676
Phonon mode at Γ point (THz)
-0.014
-0.006
-0.006
1.744
1.791
1.845
1.845
2.841
2.841
3.286
3.402
3.886
3.886
3.962
3.962
4.412
4.466
4.466
4.812
4.927
5.107
5.107
5.243
5.733
5.733
5.882
5.882
6.137
6.480
6.480
7.015
7.232
7.232
7.752
7.752
7.917
8.325
9.014
9.015
9.015
9.709
9.709
9.712
10.915
10.915
10.989
10.989
11.528
11.528
11.724
12.115
12.562
12.562
12.587
12.587
13.260
13.442
13.605
13.605
14.170
16.544
16.544
17.089
17.089
17.670
17.670
17.885
18.028
18.320
18.320
19.154
21.307
21.307
21.563
21.563
21.942
22.423
22.565

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27915