Ba1I2

MatHub2d-100-Ba1I2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.53
Free energy (eV) -10.019
Free energy / atom (eV) -3.340

Lattice Parameters (basic)

a, b, c (Å): 4.922 4.922 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.922 4.922 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ba1I2
Property Value
Band gap 3.53 eV
E-fermi -4.817 eV
Vacuum level 1.717 eV
VBM -5.094 eV
CBM -1.561 eV
Work function 6.535 eV
Direct gap No

Density of States (DOS)

Ba1I2



Electronic band structure with SOC (PBE+SOC)

Ba1I2
Property Value
Band gap 3.36 eV
E-fermi -4.640 eV
VBM -4.931 eV
CBM -1.570 eV
Free energy (eV) -10.470
Free energy / atom (eV) -3.490

Vacuum potential

Ba1I2
Property Value
Band gap 3.53 eV
E-fermi -4.817 eV
Vacuum level 1.717 eV
VBM -5.094 eV
CBM -1.561 eV
Work function 6.535 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.090 7.096 -0.000
yy 7.096 14.090 -0.000
xy -0.000 -0.000 3.497
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
1.345
1.345
2.569
2.569
2.625
3.696

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-977