Ag2Bi2O4

MatHub2d-1098-Ag2Bi2O4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.29
Free energy (eV) -35.886
Free energy / atom (eV) -4.486

Lattice Parameters (basic)

a, b, c (Å): 6.700 3.522 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.864 3.546 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ag2Bi2O4
Property Value
Band gap 2.29 eV
E-fermi -3.038 eV
Vacuum level 1.753 eV
VBM -3.254 eV
CBM -0.965 eV
Work function 4.792 eV
Direct gap No

Density of States (DOS)

Ag2Bi2O4



Electronic band structure with SOC (PBE+SOC)

Ag2Bi2O4
Property Value
Band gap 2.14 eV
E-fermi -3.082 eV
VBM -3.297 eV
CBM -1.155 eV
Free energy (eV) -36.968
Free energy / atom (eV) -4.621

Vacuum potential

Ag2Bi2O4
Property Value
Band gap 2.29 eV
E-fermi -3.038 eV
Vacuum level 1.753 eV
VBM -3.254 eV
CBM -0.965 eV
Work function 4.792 eV

Elastic constant

Cij (N/m) xx yy xy
xx 42.270 8.761 0.000
yy 8.761 55.545 0.000
xy 0.000 0.000 7.431
Phonon mode at Γ point (THz)
-0.017
-0.014
-0.005
1.411
1.742
1.843
2.136
2.350
2.769
3.664
3.777
5.411
5.816
7.040
7.603
8.205
10.257
10.392
11.420
12.618
14.104
15.608
16.339
16.795

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28280