Cl6Cr2

MatHub2d-470-Cl6Cr2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.19
Free energy (eV) -33.260
Free energy / atom (eV) -4.158

Lattice Parameters (basic)

a, b, c (Å): 6.243 6.243 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.321 6.321 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Cr2
Property Value
Band gap 1.19 eV
E-fermi -5.296 eV
Vacuum level 1.623 eV
VBM -5.517 eV
CBM -4.327 eV
Work function 6.918 eV
Direct gap No

Density of States (DOS)

Cl6Cr2



Electronic band structure with SOC (PBE+SOC)

Cl6Cr2
Property Value
Band gap 1.17 eV
E-fermi -5.181 eV
VBM -5.510 eV
CBM -4.335 eV
Free energy (eV) -33.293
Free energy / atom (eV) -4.162

Vacuum potential

Cl6Cr2
Property Value
Band gap 1.19 eV
E-fermi -5.296 eV
Vacuum level 1.623 eV
VBM -5.517 eV
CBM -4.327 eV
Work function 6.918 eV

Elastic constant

Cij (N/m) xx yy xy
xx 22.436 -2.331 -0.000
yy -2.331 22.436 0.000
xy -0.000 0.000 12.383
Phonon mode at Γ point (THz)
-0.014
-0.012
-0.012
1.872
2.822
2.822
2.960
4.134
4.134
4.824
4.824
5.187
5.584
5.584
6.108
6.108
6.425
6.425
6.987
7.084
7.084
7.284
7.464
8.235

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1241