Ba1Cl2

MatHub2d-98-Ba1Cl2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.74
Free energy (eV) -12.541
Free energy / atom (eV) -4.180

Lattice Parameters (basic)

a, b, c (Å): 4.533 4.533 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.540 4.540 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ba1Cl2
Property Value
Band gap 4.74 eV
E-fermi -6.209 eV
Vacuum level 1.375 eV
VBM -6.435 eV
CBM -1.694 eV
Work function 7.583 eV
Direct gap No

Density of States (DOS)

Ba1Cl2



Electronic band structure with SOC (PBE+SOC)

Ba1Cl2
Property Value
Band gap 4.73 eV
E-fermi -6.188 eV
VBM -6.440 eV
CBM -1.708 eV
Free energy (eV) -12.737
Free energy / atom (eV) -4.246

Vacuum potential

Ba1Cl2
Property Value
Band gap 4.74 eV
E-fermi -6.209 eV
Vacuum level 1.375 eV
VBM -6.435 eV
CBM -1.694 eV
Work function 7.583 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.017 11.256 -0.000
yy 11.256 21.017 0.000
xy -0.000 0.000 4.880
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
2.666
2.666
3.988
3.988
5.630
5.854

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-976