Os2Te4

MatHub2d-1659-Os2Te4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.98
Free energy (eV) -29.294
Free energy / atom (eV) -4.882

Lattice Parameters (basic)

a, b, c (Å): 6.133 3.876 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.124 3.863 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Os2Te4
Property Value
Band gap 0.98 eV
E-fermi -1.979 eV
Vacuum level 2.441 eV
VBM -2.258 eV
CBM -1.278 eV
Work function 4.420 eV
Direct gap No

Density of States (DOS)

Os2Te4



Electronic band structure with SOC (PBE+SOC)

Os2Te4
Property Value
Band gap 0.87 eV
E-fermi -1.902 eV
VBM -2.182 eV
CBM -1.314 eV
Free energy (eV) -30.354
Free energy / atom (eV) -5.059

Vacuum potential

Os2Te4
Property Value
Band gap 0.98 eV
E-fermi -1.979 eV
Vacuum level 2.441 eV
VBM -2.258 eV
CBM -1.278 eV
Work function 4.420 eV

Elastic constant

Cij (N/m) xx yy xy
xx 91.876 24.120 0.000
yy 24.120 94.749 -0.000
xy 0.000 -0.000 34.785
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
2.180
2.264
3.739
3.828
3.834
3.838
3.933
4.261
4.927
5.030
5.408
5.469
5.485
6.535
7.193

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1899