Ba2Br2Cl2

MatHub2d-1149-Ba2Br2Cl2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 5.09
Free energy (eV) -24.612
Free energy / atom (eV) -4.102

Lattice Parameters (basic)

a, b, c (Å): 8.369 4.834 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 8.478 4.894 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ba2Br2Cl2
Property Value
Band gap 5.09 eV
E-fermi -5.791 eV
Vacuum level 1.143 eV
VBM -6.124 eV
CBM -1.039 eV
Work function 6.934 eV
Direct gap No

Density of States (DOS)

Ba2Br2Cl2



Electronic band structure with SOC (PBE+SOC)

Ba2Br2Cl2
Property Value
Band gap 5.01 eV
E-fermi -5.780 eV
VBM -6.065 eV
CBM -1.056 eV
Free energy (eV) -25.053
Free energy / atom (eV) -4.176

Vacuum potential

Ba2Br2Cl2
Property Value
Band gap 5.09 eV
E-fermi -5.791 eV
Vacuum level 1.143 eV
VBM -6.124 eV
CBM -1.039 eV
Work function 6.934 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.576 4.463 -0.000
yy 4.463 16.601 -0.000
xy -0.000 -0.000 5.402
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6748