Os2S4

MatHub2d-1655-Os2S4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.08
Free energy (eV) -34.966
Free energy / atom (eV) -5.828

Lattice Parameters (basic)

a, b, c (Å): 5.537 3.522 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.523 3.507 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Os2S4
Property Value
Band gap 1.08 eV
E-fermi -3.401 eV
Vacuum level 2.023 eV
VBM -3.690 eV
CBM -2.608 eV
Work function 5.424 eV
Direct gap No

Density of States (DOS)

Os2S4



Electronic band structure with SOC (PBE+SOC)

Os2S4
Property Value
Band gap 0.92 eV
E-fermi -3.479 eV
VBM -3.713 eV
CBM -2.797 eV
Free energy (eV) -35.628
Free energy / atom (eV) -5.938

Vacuum potential

Os2S4
Property Value
Band gap 1.08 eV
E-fermi -3.401 eV
Vacuum level 2.023 eV
VBM -3.690 eV
CBM -2.608 eV
Work function 5.424 eV

Elastic constant

Cij (N/m) xx yy xy
xx 120.181 35.086 0.000
yy 35.086 131.480 0.000
xy 0.000 0.000 49.143
Phonon mode at Γ point (THz)
-0.002
0.001
0.002
3.583
4.308
6.775
7.406
7.834
7.844
7.966
8.373
9.062
9.378
10.050
10.302
11.153
12.753
13.005

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 118.63 128.57 -3.37 -5.13 -24.92 -209.39
electron -3.30 -3.73 2.87 80.99

Other Properties

Property Value
from where c2db-1897