Ag1In1P2S6

MatHub2d-10-Ag1In1P2S6

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.64
Free energy (eV) -42.511
Free energy / atom (eV) -4.251

Lattice Parameters (basic)

a, b, c (Å): 6.222 6.222 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.245 6.245 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag1In1P2S6
Property Value
Band gap 1.64 eV
E-fermi -3.661 eV
Vacuum level 2.128 eV
VBM -3.944 eV
CBM -2.299 eV
Work function 5.789 eV
Direct gap No

Density of States (DOS)

Ag1In1P2S6



Vacuum potential

Ag1In1P2S6
Property Value
Band gap 1.64 eV
E-fermi -3.661 eV
Vacuum level 2.128 eV
VBM -3.944 eV
CBM -2.299 eV
Work function 5.789 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.926 21.347 0.000
yy 21.347 53.926 0.000
xy 0.000 0.000 16.290
Phonon mode at Γ point (THz)
-0.046
-0.008
-0.008
0.320
1.444
1.444
2.203
2.203
3.183
3.674
3.674
4.734
4.790
4.897
4.897
6.038
6.038
6.985
7.253
7.253
7.784
7.784
9.077
10.571
12.902
15.861
15.861
15.881
15.945
15.945

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 52.33 53.80 -2.50 -2.48 -86.85 -90.92
electron -6.29 -6.25 125.51 130.65

Other Properties

Property Value
from where JVASP-6385