Cl2Mo2Se2

MatHub2d-1350-Cl2Mo2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.05
Free energy (eV) -31.470
Free energy / atom (eV) -5.245

Lattice Parameters (basic)

a, b, c (Å): 3.168 4.854 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.771 5.272 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Mo2Se2
Property Value
Band gap 1.05 eV
E-fermi -3.279 eV
Vacuum level 2.325 eV
VBM -3.551 eV
CBM -2.505 eV
Work function 5.604 eV
Direct gap No

Density of States (DOS)

Cl2Mo2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2Mo2Se2
Property Value
Band gap 1.04 eV
E-fermi -3.301 eV
VBM -3.559 eV
CBM -2.515 eV
Free energy (eV) -31.716
Free energy / atom (eV) -5.286

Vacuum potential

Cl2Mo2Se2
Property Value
Band gap 1.05 eV
E-fermi -3.279 eV
Vacuum level 2.325 eV
VBM -3.551 eV
CBM -2.505 eV
Work function 5.604 eV

Elastic constant

Cij (N/m) xx yy xy
xx 22.737 11.308 0.000
yy 11.308 74.475 0.000
xy 0.000 0.000 7.200
Phonon mode at Γ point (THz)
-4.757
-2.389
-1.875
-0.007
-0.005
-0.002
2.164
2.434
2.793
3.497
3.877
4.545
5.160
5.231
5.273
5.378
6.420
6.909

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-229