Ag1Bi1P2Se6

MatHub2d-1-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): 6.703 6.703 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.755 6.755 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 -3.551 eV
Vacuum level 2.014 eV
VBM -3.826 eV
CBM -2.198 eV
Work function 5.565 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 -3.550 eV
VBM -3.769 eV
CBM -2.384 eV
Free energy (eV) -39.561
Free energy / atom (eV) -3.956

Vacuum potential

Ag1Bi1P2Se6
Property Value
Band gap 1.63 eV
E-fermi -3.551 eV
Vacuum level 2.014 eV
VBM -3.826 eV
CBM -2.198 eV
Work function 5.565 eV

Elastic constant

Cij (N/m) xx yy xy
xx 31.218 15.061 -0.000
yy 15.061 31.218 -0.000
xy -0.000 -0.000 8.079
Phonon mode at Γ point (THz)
-0.013
-0.003
-0.003
0.558
0.932
0.932
1.673
1.673
1.839
2.416
2.416
2.620
2.939
3.170
3.170
3.313
3.313
3.946
4.003
4.003
4.461
4.461
5.156
6.019
8.553
12.238
12.238
12.615
12.615
13.154

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28065