Ba1I2

MatHub2d-99-Ba1I2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.14
Free energy (eV) -10.270
Free energy / atom (eV) -3.423

Lattice Parameters (basic)

a, b, c (Å): 5.192 5.192 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.192 5.192 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ba1I2
Property Value
Band gap 4.14 eV
E-fermi -5.066 eV
Vacuum level 1.494 eV
VBM -5.291 eV
CBM -1.147 eV
Work function 6.560 eV
Direct gap No

Density of States (DOS)

Ba1I2



Electronic band structure with SOC (PBE+SOC)

Ba1I2
Property Value
Band gap 3.91 eV
E-fermi -4.850 eV
VBM -5.062 eV
CBM -1.155 eV
Free energy (eV) -10.716
Free energy / atom (eV) -3.572

Vacuum potential

Ba1I2
Property Value
Band gap 4.14 eV
E-fermi -5.066 eV
Vacuum level 1.494 eV
VBM -5.291 eV
CBM -1.147 eV
Work function 6.560 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.010 2.688 0.000
yy 2.688 11.010 0.000
xy 0.000 0.000 4.161
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.874
1.874
2.035
2.546
2.546
3.283

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-855