I2V1

MatHub2d-740-I2V1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.07
Free energy (eV) -11.465
Free energy / atom (eV) -3.822

Lattice Parameters (basic)

a, b, c (Å): 3.957 3.957 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.017 4.017 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2V1
Property Value
Band gap 1.07 eV
E-fermi -2.223 eV
Vacuum level 2.189 eV
VBM -2.601 eV
CBM -1.526 eV
Work function 4.411 eV
Direct gap No

Density of States (DOS)

I2V1



Electronic band structure with SOC (PBE+SOC)

I2V1
Property Value
Band gap 0.93 eV
E-fermi -2.124 eV
VBM -2.462 eV
CBM -1.537 eV
Free energy (eV) -11.730
Free energy / atom (eV) -3.910

Vacuum potential

I2V1
Property Value
Band gap 1.07 eV
E-fermi -2.223 eV
Vacuum level 2.189 eV
VBM -2.601 eV
CBM -1.526 eV
Work function 4.411 eV

Elastic constant

Cij (N/m) xx yy xy
xx 28.975 11.442 0.000
yy 11.442 28.975 0.000
xy 0.000 0.000 8.767
Phonon mode at Γ point (THz)
-0.016
-0.016
-0.007
1.046
1.046
2.842
2.883
2.883
3.032

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1077