Br6Os2

MatHub2d-236-Br6Os2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.80
Free energy (eV) -28.155
Free energy / atom (eV) -3.519

Lattice Parameters (basic)

a, b, c (Å): 6.479 6.479 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.464 6.464 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Os2
Property Value
Band gap 0.80 eV
E-fermi -3.805 eV
Vacuum level 1.642 eV
VBM -4.092 eV
CBM -3.291 eV
Work function 5.447 eV
Direct gap No

Density of States (DOS)

Br6Os2



Electronic band structure with SOC (PBE+SOC)

Br6Os2
Property Value
Band gap 1.27 eV
E-fermi -4.040 eV
VBM -4.337 eV
CBM -3.064 eV
Free energy (eV) -29.620
Free energy / atom (eV) -3.702

Vacuum potential

Br6Os2
Property Value
Band gap 0.80 eV
E-fermi -3.805 eV
Vacuum level 1.642 eV
VBM -4.092 eV
CBM -3.291 eV
Work function 5.447 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.187 4.053 0.000
yy 4.053 21.187 0.000
xy 0.000 0.000 8.567
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.000
1.974
1.974
2.183
2.695
2.695
2.781
2.801
3.063
3.063
4.690
4.690
4.931
4.931
5.324
5.324
5.339
5.491
5.830
5.831
6.100
6.100

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1165