Br2Os1

MatHub2d-173-Br2Os1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.20
Free energy (eV) -11.362
Free energy / atom (eV) -3.787

Lattice Parameters (basic)

a, b, c (Å): 3.828 3.828 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.829 3.829 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Os1
Property Value
Band gap 2.20 eV
E-fermi -3.303 eV
Vacuum level 1.530 eV
VBM -3.519 eV
CBM -1.314 eV
Work function 4.832 eV
Direct gap Yes

Density of States (DOS)

Br2Os1



Electronic band structure with SOC (PBE+SOC)

Br2Os1
Property Value
Band gap 2.20 eV
E-fermi -3.223 eV
VBM -3.476 eV
CBM -1.275 eV
Free energy (eV) -11.830
Free energy / atom (eV) -3.943

Vacuum potential

Br2Os1
Property Value
Band gap 2.20 eV
E-fermi -3.303 eV
Vacuum level 1.530 eV
VBM -3.519 eV
CBM -1.314 eV
Work function 4.832 eV

Elastic constant

Cij (N/m) xx yy xy
xx 70.813 21.538 0.000
yy 21.538 70.813 -0.000
xy 0.000 -0.000 24.638
Phonon mode at Γ point (THz)
0.001
0.001
0.002
4.234
4.656
4.656
5.364
5.591
5.591

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-909