H2I2Sr2

MatHub2d-1783-H2I2Sr2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.96
Free energy (eV) -20.147
Free energy / atom (eV) -3.358

Lattice Parameters (basic)

a, b, c (Å): 4.238 4.238 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.267 4.267 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

H2I2Sr2
Property Value
Band gap 3.96 eV
E-fermi -3.869 eV
Vacuum level 2.288 eV
VBM -4.177 eV
CBM -0.216 eV
Work function 6.157 eV
Direct gap No

Density of States (DOS)

H2I2Sr2



Vacuum potential

H2I2Sr2
Property Value
Band gap 3.96 eV
E-fermi -3.869 eV
Vacuum level 2.288 eV
VBM -4.177 eV
CBM -0.216 eV
Work function 6.157 eV

Elastic constant

Cij (N/m) xx yy xy
xx 45.722 3.148 0.000
yy 3.148 45.722 0.000
xy 0.000 0.000 16.378
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.001
1.456
1.456
1.551
2.683
2.683
3.150
3.464
3.464
4.069
21.746
21.746
23.346
25.084
25.084
28.660

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6208