Ag1P2Sc1Se6

MatHub2d-12-Ag1P2Sc1Se6

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.97
Free energy (eV) -43.391
Free energy / atom (eV) -4.339

Lattice Parameters (basic)

a, b, c (Å): 6.493 6.493 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.560 6.560 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ag1P2Sc1Se6
Property Value
Band gap 1.97 eV
E-fermi -3.760 eV
Vacuum level 1.884 eV
VBM -4.002 eV
CBM -2.032 eV
Work function 5.644 eV
Direct gap No

Density of States (DOS)

Ag1P2Sc1Se6



Vacuum potential

Ag1P2Sc1Se6
Property Value
Band gap 1.97 eV
E-fermi -3.760 eV
Vacuum level 1.884 eV
VBM -4.002 eV
CBM -2.032 eV
Work function 5.644 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.970 19.573 0.000
yy 19.573 40.970 -0.000
xy 0.000 -0.000 10.699
Phonon mode at Γ point (THz)
-0.025
-0.018
-0.018
0.595
0.595
0.761
1.903
1.903
1.991
2.716
3.102
3.102
3.243
3.243
3.973
3.973
4.049
4.231
4.458
4.458
6.097
6.107
6.107
7.207
9.366
12.439
12.439
12.724
12.724
13.922

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6352