Ba1Br2

MatHub2d-95-Ba1Br2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.96
Free energy (eV) -11.671
Free energy / atom (eV) -3.890

Lattice Parameters (basic)

a, b, c (Å): 4.963 4.963 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.973 4.973 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ba1Br2
Property Value
Band gap 4.96 eV
E-fermi -5.866 eV
Vacuum level 1.158 eV
VBM -6.128 eV
CBM -1.166 eV
Work function 7.024 eV
Direct gap No

Density of States (DOS)

Ba1Br2



Electronic band structure with SOC (PBE+SOC)

Ba1Br2
Property Value
Band gap 4.88 eV
E-fermi -5.742 eV
VBM -6.061 eV
CBM -1.177 eV
Free energy (eV) -11.918
Free energy / atom (eV) -3.973

Vacuum potential

Ba1Br2
Property Value
Band gap 4.96 eV
E-fermi -5.866 eV
Vacuum level 1.158 eV
VBM -6.128 eV
CBM -1.166 eV
Work function 7.024 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.811 3.774 -0.000
yy 3.774 14.811 0.000
xy -0.000 0.000 5.518
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
2.588
2.588
2.674
2.984
2.984
3.733

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-853