I2Mg1

MatHub2d-701-I2Mg1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.96
Free energy (eV) -7.255
Free energy / atom (eV) -2.418

Lattice Parameters (basic)

a, b, c (Å): 4.103 4.103 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.100 4.100 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Mg1
Property Value
Band gap 2.96 eV
E-fermi -3.877 eV
Vacuum level 2.017 eV
VBM -4.096 eV
CBM -1.139 eV
Work function 5.894 eV
Direct gap No

Density of States (DOS)

I2Mg1



Electronic band structure with SOC (PBE+SOC)

I2Mg1
Property Value
Band gap 2.59 eV
E-fermi -3.500 eV
VBM -3.717 eV
CBM -1.127 eV
Free energy (eV) -7.517
Free energy / atom (eV) -2.506

Vacuum potential

I2Mg1
Property Value
Band gap 2.96 eV
E-fermi -3.877 eV
Vacuum level 2.017 eV
VBM -4.096 eV
CBM -1.139 eV
Work function 5.894 eV

Elastic constant

Cij (N/m) xx yy xy
xx 38.261 11.137 -0.000
yy 11.137 38.261 -0.000
xy -0.000 -0.000 13.562
Phonon mode at Γ point (THz)
-0.868
-0.868
-0.002
-0.000
-0.000
3.601
3.988
3.988
8.341

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1017