As2O8Sb2

MatHub2d-1129-As2O8Sb2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.42
Free energy (eV) -72.141
Free energy / atom (eV) -6.012

Lattice Parameters (basic)

a, b, c (Å): 4.764 7.091 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.958 7.110 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

As2O8Sb2
Property Value
Band gap 3.42 eV
E-fermi -4.931 eV
Vacuum level 1.481 eV
VBM -5.242 eV
CBM -1.819 eV
Work function 6.411 eV
Direct gap No

Density of States (DOS)

As2O8Sb2



Electronic band structure with SOC (PBE+SOC)

As2O8Sb2
Property Value
Band gap 3.36 eV
E-fermi -4.934 eV
VBM -5.246 eV
CBM -1.886 eV
Free energy (eV) -72.232
Free energy / atom (eV) -6.019

Vacuum potential

As2O8Sb2
Property Value
Band gap 3.42 eV
E-fermi -4.931 eV
Vacuum level 1.481 eV
VBM -5.242 eV
CBM -1.819 eV
Work function 6.411 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.783 5.615 0.000
yy 5.615 97.341 0.000
xy 0.000 0.000 4.074
Phonon mode at Γ point (THz)
-0.010
-0.006
-0.005
1.124
1.828
2.400
2.910
3.056
3.657
4.536
4.983
5.243
5.459
5.511
6.185
6.756
7.452
7.901
8.113
8.652
8.665
10.525
10.715
10.846
12.547
12.778
14.846
15.612
20.714
20.743
21.951
22.731
22.821
23.758
24.495
25.966

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 16.52 95.17 -0.61 -4.73 -12.58 -94.16
electron -0.94 -5.57 245.17 143.78

Other Properties

Property Value
from where JVASP-31418