Cl2Ru1

MatHub2d-440-Cl2Ru1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.41
Free energy (eV) -11.352
Free energy / atom (eV) -3.784

Lattice Parameters (basic)

a, b, c (Å): 3.593 3.593 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.607 3.607 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Ru1
Property Value
Band gap 2.41 eV
E-fermi -3.841 eV
Vacuum level 1.806 eV
VBM -4.054 eV
CBM -1.646 eV
Work function 5.647 eV
Direct gap Yes

Density of States (DOS)

Cl2Ru1



Electronic band structure with SOC (PBE+SOC)

Cl2Ru1
Property Value
Band gap 2.40 eV
E-fermi -3.702 eV
VBM -4.051 eV
CBM -1.646 eV
Free energy (eV) -11.516
Free energy / atom (eV) -3.839

Vacuum potential

Cl2Ru1
Property Value
Band gap 2.41 eV
E-fermi -3.841 eV
Vacuum level 1.806 eV
VBM -4.054 eV
CBM -1.646 eV
Work function 5.647 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.974 18.469 -0.000
yy 18.469 62.974 -0.000
xy -0.000 -0.000 22.252
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.003
4.935
6.519
6.519
7.370
7.370
7.429

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 59.14 59.25 -1.49 -1.40 -78.98 -90.40
electron -2.73 -2.02 39.40 72.52

Other Properties

Property Value
from where c2db-930