Cl2F2

MatHub2d-1314-Cl2F2

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.48
Free energy (eV) -8.704
Free energy / atom (eV) -2.176

Lattice Parameters (basic)

a, b, c (Å): 3.653 3.630 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.176 3.653 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2F2
Property Value
Band gap 2.48 eV
E-fermi -6.614 eV
Vacuum level 1.133 eV
VBM -6.891 eV
CBM -4.408 eV
Work function 7.747 eV
Direct gap No

Density of States (DOS)

Cl2F2



Electronic band structure with SOC (PBE+SOC)

Cl2F2
Property Value
Band gap 2.48 eV
E-fermi -6.640 eV
VBM -6.892 eV
CBM -4.409 eV
Free energy (eV) -8.708
Free energy / atom (eV) -2.177

Vacuum potential

Cl2F2
Property Value
Band gap 2.48 eV
E-fermi -6.614 eV
Vacuum level 1.133 eV
VBM -6.891 eV
CBM -4.408 eV
Work function 7.747 eV

Elastic constant

Cij (N/m) xx yy xy
xx 3.073 1.241 -0.000
yy 1.241 11.893 -0.000
xy -0.000 -0.000 1.226
Phonon mode at Γ point (THz)
-0.042
-0.041
-0.003
0.939
2.784
3.198
3.522
5.837
6.679
6.855
18.794
19.445

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6154