Os2Se4

MatHub2d-1657-Os2Se4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.10
Free energy (eV) -31.846
Free energy / atom (eV) -5.308

Lattice Parameters (basic)

a, b, c (Å): 5.763 3.666 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.753 3.648 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Os2Se4
Property Value
Band gap 1.10 eV
E-fermi -2.990 eV
Vacuum level 1.910 eV
VBM -3.272 eV
CBM -2.176 eV
Work function 4.900 eV
Direct gap No

Density of States (DOS)

Os2Se4



Electronic band structure with SOC (PBE+SOC)

Os2Se4
Property Value
Band gap 0.94 eV
E-fermi -3.006 eV
VBM -3.245 eV
CBM -2.307 eV
Free energy (eV) -32.598
Free energy / atom (eV) -5.433

Vacuum potential

Os2Se4
Property Value
Band gap 1.10 eV
E-fermi -2.990 eV
Vacuum level 1.910 eV
VBM -3.272 eV
CBM -2.176 eV
Work function 4.900 eV

Elastic constant

Cij (N/m) xx yy xy
xx 106.215 29.684 -0.000
yy 29.684 108.660 -0.000
xy -0.000 -0.000 41.927
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.001
2.838
3.254
4.939
4.980
5.037
5.071
5.255
5.646
5.938
6.254
6.570
6.656
6.956
8.114
8.905

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1898