Cl2Mo1

MatHub2d-422-Cl2Mo1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.34
Free energy (eV) -13.082
Free energy / atom (eV) -4.361

Lattice Parameters (basic)

a, b, c (Å): 3.133 3.133 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.400 3.400 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Mo1
Property Value
Band gap 0.34 eV
E-fermi -1.866 eV
Vacuum level 2.214 eV
VBM -2.033 eV
CBM -1.690 eV
Work function 4.080 eV
Direct gap No

Density of States (DOS)

Cl2Mo1



Electronic band structure with SOC (PBE+SOC)

Cl2Mo1
Property Value
Band gap 0.30 eV
E-fermi -1.874 eV
VBM -2.021 eV
CBM -1.717 eV
Free energy (eV) -13.185
Free energy / atom (eV) -4.395

Vacuum potential

Cl2Mo1
Property Value
Band gap 0.34 eV
E-fermi -1.866 eV
Vacuum level 2.214 eV
VBM -2.033 eV
CBM -1.690 eV
Work function 4.080 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.152 4.641 -0.000
yy 4.641 30.152 -0.000
xy -0.000 -0.000 12.755
Phonon mode at Γ point (THz)
-5.418
-3.804
-3.804
-1.623
-1.623
0.001
0.007
0.007
7.348

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1023