Ag1Er1P2Se6

MatHub2d-7-Ag1Er1P2Se6

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.98
Free energy (eV) -43.038
Free energy / atom (eV) -4.304

Lattice Parameters (basic)

a, b, c (Å): 6.598 6.598 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.662 6.662 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag1Er1P2Se6
Property Value
Band gap 1.98 eV
E-fermi -3.870 eV
Vacuum level 1.864 eV
VBM -4.112 eV
CBM -2.131 eV
Work function 5.734 eV
Direct gap No

Density of States (DOS)

Ag1Er1P2Se6



Vacuum potential

Ag1Er1P2Se6
Property Value
Band gap 1.98 eV
E-fermi -3.870 eV
Vacuum level 1.864 eV
VBM -4.112 eV
CBM -2.131 eV
Work function 5.734 eV

Elastic constant

Cij (N/m) xx yy xy
xx 36.270 18.203 -0.000
yy 18.203 36.270 -0.000
xy -0.000 -0.000 9.034
Phonon mode at Γ point (THz)
-0.020
-0.005
-0.005
0.361
0.572
0.572
1.739
1.739
1.753
2.581
2.626
2.626
3.182
3.182
3.465
3.856
3.856
4.235
4.443
4.443
4.719
4.719
5.789
6.201
8.900
12.503
12.503
12.802
12.802
13.670

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6355