Ag1Bi1P2Se6

MatHub2d-1-Ag1Bi1P2Se6

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
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
Ag1Bi1P2Se6



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
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
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