Cl2Co1

MatHub2d-397-Cl2Co1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -10.912
Free energy / atom (eV) -3.637

Lattice Parameters (basic)

a, b, c (Å): 3.537 3.537 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.599 3.599 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Co1
Property Value
Band gap 0.00 eV
E-fermi -5.687 eV
Vacuum level 2.126 eV
VBM -5.910 eV
CBM -2.553 eV
Work function 7.813 eV
Direct gap No

Density of States (DOS)

Cl2Co1



Electronic band structure with SOC (PBE+SOC)

Cl2Co1
Property Value
Band gap 3.35 eV
E-fermi -5.673 eV
VBM -5.896 eV
CBM -2.548 eV
Free energy (eV) -10.930
Free energy / atom (eV) -3.643

Vacuum potential

Cl2Co1
Property Value
Band gap 0.00 eV
E-fermi -5.687 eV
Vacuum level 2.126 eV
VBM -5.910 eV
CBM -2.553 eV
Work function 7.813 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.826 34.692 0.000
yy 34.692 13.826 -0.000
xy 0.000 -0.000 -10.433
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.005
2.293
2.293
4.640
4.640
5.573
6.090

Other Properties

Property Value
from where c2db-863