Ag1P2Se6Tm1

MatHub2d-13-Ag1P2Se6Tm1

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.00
Free energy (eV) -43.013
Free energy / atom (eV) -4.301

Lattice Parameters (basic)

a, b, c (Å): 6.588 6.588 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.647 6.647 30.000
α, β, γ (°): 90.000 90.000 120.000
Ag1P2Se6Tm1
Property Value
Band gap 2.00 eV
E-fermi -3.853 eV
Vacuum level 1.868 eV
VBM -4.105 eV
CBM -2.103 eV
Work function 5.720 eV
Direct gap No
Ag1P2Se6Tm1



Ag1P2Se6Tm1
Property Value
Band gap 2.00 eV
E-fermi -3.853 eV
Vacuum level 1.868 eV
VBM -4.105 eV
CBM -2.103 eV
Work function 5.720 eV
Cij (N/m) xx yy xy
xx 37.189 18.446 -0.000
yy 18.446 37.189 0.000
xy -0.000 0.000 9.371
Phonon mode at Γ point (THz)
-0.053
-0.019
-0.019
0.360
0.553
0.553
1.749
1.749
1.770
2.598
2.637
2.637
3.200
3.200
3.481
3.871
3.871
4.264
4.465
4.465
4.744
4.744
5.810
6.201
8.914
12.501
12.501
12.800
12.800
13.705