Cl2Ru1

MatHub2d-441-Cl2Ru1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.82
Free energy (eV) -10.655
Free energy / atom (eV) -3.552

Lattice Parameters (basic)

a, b, c (Å): 3.468 3.468 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.600 3.600 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Ru1
Property Value
Band gap 0.82 eV
E-fermi -4.386 eV
Vacuum level 2.091 eV
VBM -4.675 eV
CBM -3.853 eV
Work function 6.477 eV
Direct gap Yes

Density of States (DOS)

Cl2Ru1



Electronic band structure with SOC (PBE+SOC)

Cl2Ru1
Property Value
Band gap 0.89 eV
E-fermi -4.381 eV
VBM -4.670 eV
CBM -3.777 eV
Free energy (eV) -10.804
Free energy / atom (eV) -3.601

Vacuum potential

Cl2Ru1
Property Value
Band gap 0.82 eV
E-fermi -4.386 eV
Vacuum level 2.091 eV
VBM -4.675 eV
CBM -3.853 eV
Work function 6.477 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.976 16.315 0.000
yy 16.315 19.976 0.000
xy 0.000 0.000 1.831
Phonon mode at Γ point (THz)
-6.391
-6.391
-5.999
-3.155
-3.155
0.002
0.005
0.005
5.836

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1054