Cl2V1

MatHub2d-456-Cl2V1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.88
Free energy (eV) -15.009
Free energy / atom (eV) -5.003

Lattice Parameters (basic)

a, b, c (Å): 3.660 3.660 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.705 3.705 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2V1
Property Value
Band gap 2.88 eV
E-fermi -3.773 eV
Vacuum level 1.839 eV
VBM -4.153 eV
CBM -1.276 eV
Work function 5.613 eV
Direct gap No

Density of States (DOS)

Cl2V1



Electronic band structure with SOC (PBE+SOC)

Cl2V1
Property Value
Band gap 2.86 eV
E-fermi -3.783 eV
VBM -4.165 eV
CBM -1.301 eV
Free energy (eV) -15.005
Free energy / atom (eV) -5.002

Vacuum potential

Cl2V1
Property Value
Band gap 2.88 eV
E-fermi -3.773 eV
Vacuum level 1.839 eV
VBM -4.153 eV
CBM -1.276 eV
Work function 5.613 eV

Elastic constant

Cij (N/m) xx yy xy
xx 20.220 5.393 -0.000
yy 5.393 20.220 -0.000
xy -0.000 -0.000 7.413
Phonon mode at Γ point (THz)
-0.019
-0.007
-0.007
4.748
4.748
6.442
6.576
6.576
7.372

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-951