Cl2Fe1

MatHub2d-404-Cl2Fe1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -12.252
Free energy / atom (eV) -4.084

Lattice Parameters (basic)

a, b, c (Å): 3.365 3.365 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.513 3.513 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Fe1
Property Value
Band gap 0.00 eV
E-fermi -5.691 eV
Vacuum level 1.705 eV
VBM -5.950 eV
CBM -3.078 eV
Work function 7.396 eV
Direct gap Yes

Density of States (DOS)

Cl2Fe1



Electronic band structure with SOC (PBE+SOC)

Cl2Fe1
Property Value
Band gap 2.91 eV
E-fermi -5.635 eV
VBM -5.935 eV
CBM -3.030 eV
Free energy (eV) -12.235
Free energy / atom (eV) -4.078

Vacuum potential

Cl2Fe1
Property Value
Band gap 0.00 eV
E-fermi -5.691 eV
Vacuum level 1.705 eV
VBM -5.950 eV
CBM -3.078 eV
Work function 7.396 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.982 17.636 -0.000
yy 17.636 32.982 -0.000
xy -0.000 -0.000 7.673
Phonon mode at Γ point (THz)
-6.000
-6.000
-3.243
-2.944
-2.944
0.009
0.009
0.028
6.719

Other Properties

Property Value
from where c2db-997