Br2Os1

MatHub2d-174-Br2Os1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.31
Free energy (eV) -10.184
Free energy / atom (eV) -3.395

Lattice Parameters (basic)

a, b, c (Å): 3.630 3.630 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.716 3.716 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Os1
Property Value
Band gap 0.31 eV
E-fermi -3.388 eV
Vacuum level 2.116 eV
VBM -3.542 eV
CBM -3.235 eV
Work function 5.504 eV
Direct gap Yes

Density of States (DOS)

Br2Os1



Electronic band structure with SOC (PBE+SOC)

Br2Os1
Property Value
Band gap 0.68 eV
E-fermi -3.271 eV
VBM -3.541 eV
CBM -2.865 eV
Free energy (eV) -10.591
Free energy / atom (eV) -3.530

Vacuum potential

Br2Os1
Property Value
Band gap 0.31 eV
E-fermi -3.388 eV
Vacuum level 2.116 eV
VBM -3.542 eV
CBM -3.235 eV
Work function 5.504 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.036 12.790 -0.000
yy 12.790 11.036 -0.000
xy -0.000 -0.000 -0.877
Phonon mode at Γ point (THz)
-4.785
-4.377
-4.377
-2.125
-2.125
0.002
0.002
0.002
3.463

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1032