Ag2K2Se2

MatHub2d-1721-Ag2K2Se2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.89
Free energy (eV) -15.087
Free energy / atom (eV) -2.515

Lattice Parameters (basic)

a, b, c (Å): 4.418 4.418 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.496 4.496 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ag2K2Se2
Property Value
Band gap 0.89 eV
E-fermi -0.967 eV
Vacuum level 1.203 eV
VBM -1.203 eV
CBM -0.308 eV
Work function 2.170 eV
Direct gap Yes

Density of States (DOS)

Ag2K2Se2



Electronic band structure with SOC (PBE+SOC)

Ag2K2Se2
Property Value
Band gap 0.80 eV
E-fermi -0.845 eV
VBM -1.109 eV
CBM -0.308 eV
Free energy (eV) -15.179
Free energy / atom (eV) -2.530

Vacuum potential

Ag2K2Se2
Property Value
Band gap 0.89 eV
E-fermi -0.967 eV
Vacuum level 1.203 eV
VBM -1.203 eV
CBM -0.308 eV
Work function 2.170 eV

Elastic constant

Cij (N/m) xx yy xy
xx 36.694 1.487 0.000
yy 1.487 36.694 0.000
xy 0.000 0.000 11.092
Phonon mode at Γ point (THz)
-0.012
-0.004
-0.004
1.420
1.420
1.640
1.640
2.035
2.278
2.278
2.994
3.552
3.733
3.733
3.797
3.974
4.081
4.081

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8867