I2Sr1

MatHub2d-729-I2Sr1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.33
Free energy (eV) -9.844
Free energy / atom (eV) -3.281

Lattice Parameters (basic)

a, b, c (Å): 4.839 4.839 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.839 4.839 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Sr1
Property Value
Band gap 4.33 eV
E-fermi -4.931 eV
Vacuum level 1.636 eV
VBM -5.236 eV
CBM -0.909 eV
Work function 6.567 eV
Direct gap No

Density of States (DOS)

I2Sr1



Electronic band structure with SOC (PBE+SOC)

I2Sr1
Property Value
Band gap 4.00 eV
E-fermi -4.672 eV
VBM -4.919 eV
CBM -0.917 eV
Free energy (eV) -10.179
Free energy / atom (eV) -3.393

Vacuum potential

I2Sr1
Property Value
Band gap 4.33 eV
E-fermi -4.931 eV
Vacuum level 1.636 eV
VBM -5.236 eV
CBM -0.909 eV
Work function 6.567 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.751 3.145 -0.000
yy 3.145 13.751 0.000
xy -0.000 0.000 5.303
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
1.893
1.893
2.303
3.107
3.107
4.285

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-940