F2Sb2Se4Sr2

MatHub2d-1770-F2Sb2Se4Sr2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.10
Free energy (eV) -46.159
Free energy / atom (eV) -4.616

Lattice Parameters (basic)

a, b, c (Å): 4.104 4.104 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.106 4.106 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

F2Sb2Se4Sr2
Property Value
Band gap 0.10 eV
E-fermi -0.640 eV
Vacuum level 4.186 eV
VBM -0.689 eV
CBM -0.587 eV
Work function 4.827 eV
Direct gap Yes

Density of States (DOS)

F2Sb2Se4Sr2



Electronic band structure with SOC (PBE+SOC)

F2Sb2Se4Sr2
Property Value
Band gap 0.00 eV
E-fermi -0.671 eV
VBM -0.674 eV
CBM -0.670 eV
Free energy (eV) -46.536
Free energy / atom (eV) -4.654

Vacuum potential

F2Sb2Se4Sr2
Property Value
Band gap 0.10 eV
E-fermi -0.640 eV
Vacuum level 4.186 eV
VBM -0.689 eV
CBM -0.587 eV
Work function 4.827 eV

Elastic constant

Cij (N/m) xx yy xy
xx 128.321 42.667 0.000
yy 42.667 128.321 0.000
xy 0.000 0.000 65.652
Phonon mode at Γ point (THz)
-3.598
-3.598
-3.597
-3.597
-0.012
-0.012
-0.007
0.770
0.770
1.192
1.322
1.322
2.033
2.146
2.146
2.944
3.339
3.553
3.553
4.103
4.103
4.848
6.145
6.145
6.302
7.085
7.538
8.480
8.480
9.693

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-31378