F2I2Sr2

MatHub2d-1769-F2I2Sr2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.51
Free energy (eV) -27.049
Free energy / atom (eV) -4.508

Lattice Parameters (basic)

a, b, c (Å): 4.223 4.223 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.248 4.248 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

F2I2Sr2
Property Value
Band gap 4.51 eV
E-fermi -3.832 eV
Vacuum level 2.516 eV
VBM -4.190 eV
CBM 0.315 eV
Work function 6.347 eV
Direct gap No

Density of States (DOS)

F2I2Sr2



Electronic band structure with SOC (PBE+SOC)

F2I2Sr2
Property Value
Band gap 4.25 eV
E-fermi -3.714 eV
VBM -3.937 eV
CBM 0.313 eV
Free energy (eV) -27.469
Free energy / atom (eV) -4.578

Vacuum potential

F2I2Sr2
Property Value
Band gap 4.51 eV
E-fermi -3.832 eV
Vacuum level 2.516 eV
VBM -4.190 eV
CBM 0.315 eV
Work function 6.347 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.991 5.150 -0.000
yy 5.150 52.991 0.000
xy -0.000 0.000 17.214
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.004
1.392
1.392
1.871
2.352
2.352
3.214
3.300
3.300
4.714
5.969
5.969
6.219
7.882
7.882
10.023

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13579