Ag1P2S6Sc1

MatHub2d-11-Ag1P2S6Sc1

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.41
Free energy (eV) -48.478
Free energy / atom (eV) -4.848

Lattice Parameters (basic)

a, b, c (Å): 6.187 6.187 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.249 6.249 30.000
α, β, γ (°): 90.000 90.000 120.000
Ag1P2S6Sc1
Property Value
Band gap 2.41 eV
E-fermi -3.970 eV
Vacuum level 2.040 eV
VBM -4.368 eV
CBM -1.955 eV
Work function 6.010 eV
Direct gap Yes
Ag1P2S6Sc1



Ag1P2S6Sc1
Property Value
Band gap 2.41 eV
E-fermi -3.970 eV
Vacuum level 2.040 eV
VBM -4.368 eV
CBM -1.955 eV
Work function 6.010 eV
Cij (N/m) xx yy xy
xx 48.991 20.632 0.000
yy 20.632 48.991 -0.000
xy 0.000 -0.000 14.179
Phonon mode at Γ point (THz)
-0.036
-0.009
-0.009
0.607
1.052
1.052
3.059
3.059
3.413
4.674
5.014
5.014
5.144
5.144
5.517
6.438
6.438
6.942
7.205
7.205
7.812
7.812
10.067
10.844
12.874
16.094
16.094
16.208
16.208
16.457