Ag1Bi1P2Se6

MatHub2d-2-Ag1Bi1P2Se6

Basic properties

Property Value
Space group (143, 'P3')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.63
Free energy (eV) -38.783
Free energy / atom (eV) -3.878

Lattice Parameters (basic)

a, b, c (Å): 6.751 6.751 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.752 6.752 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag1Bi1P2Se6
Property Value
Band gap 1.63 eV
E-fermi -3.546 eV
Vacuum level 2.017 eV
VBM -3.827 eV
CBM -2.194 eV
Work function 5.563 eV
Direct gap No

Density of States (DOS)

Ag1Bi1P2Se6



Electronic band structure with SOC (PBE+SOC)

Ag1Bi1P2Se6
Property Value
Band gap 1.39 eV
E-fermi -3.441 eV
VBM -3.766 eV
CBM -2.380 eV
Free energy (eV) -39.561
Free energy / atom (eV) -3.956

Vacuum potential

Ag1Bi1P2Se6
Property Value
Band gap 1.63 eV
E-fermi -3.546 eV
Vacuum level 2.017 eV
VBM -3.827 eV
CBM -2.194 eV
Work function 5.563 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.578 14.323 -0.000
yy 14.323 30.578 -0.000
xy -0.000 -0.000 8.128
Phonon mode at Γ point (THz)
-0.014
-0.014
-0.011
0.479
0.970
0.970
1.684
1.684
1.826
2.421
2.421
2.615
2.938
3.172
3.172
3.317
3.317
3.951
4.007
4.007
4.464
4.464
5.158
6.023
8.559
12.261
12.261
12.629
12.629
13.154

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-1