Ag1P2Se6Tm1

MatHub2d-13-Ag1P2Se6Tm1

Basic properties

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

Electronic band structure (PBE)

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

Density of States (DOS)

Ag1P2Se6Tm1



Vacuum potential

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

Elastic constant

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

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6346