Cl2Os1

MatHub2d-430-Cl2Os1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.72
Free energy (eV) -11.192
Free energy / atom (eV) -3.731

Lattice Parameters (basic)

a, b, c (Å): 3.424 3.424 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.472 3.472 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Os1
Property Value
Band gap 0.72 eV
E-fermi -3.439 eV
Vacuum level 1.934 eV
VBM -3.688 eV
CBM -2.970 eV
Work function 5.373 eV
Direct gap Yes

Density of States (DOS)

Cl2Os1



Electronic band structure with SOC (PBE+SOC)

Cl2Os1
Property Value
Band gap 0.58 eV
E-fermi -3.200 eV
VBM -3.449 eV
CBM -2.868 eV
Free energy (eV) -11.558
Free energy / atom (eV) -3.853

Vacuum potential

Cl2Os1
Property Value
Band gap 0.72 eV
E-fermi -3.439 eV
Vacuum level 1.934 eV
VBM -3.688 eV
CBM -2.970 eV
Work function 5.373 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.728 13.253 -0.000
yy 13.253 12.728 -0.000
xy -0.000 -0.000 -0.263
Phonon mode at Γ point (THz)
-6.215
-6.215
-4.824
-3.267
-3.267
0.001
0.001
0.002
5.737

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1033