Ag2I2

MatHub2d-1720-Ag2I2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.79
Free energy (eV) -6.483
Free energy / atom (eV) -1.621

Lattice Parameters (basic)

a, b, c (Å): 4.352 4.352 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.661 4.661 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ag2I2
Property Value
Band gap 2.79 eV
E-fermi -4.182 eV
Vacuum level 1.728 eV
VBM -4.414 eV
CBM -1.621 eV
Work function 5.910 eV
Direct gap Yes

Density of States (DOS)

Ag2I2



Electronic band structure with SOC (PBE+SOC)

Ag2I2
Property Value
Band gap 2.51 eV
E-fermi -3.879 eV
VBM -4.130 eV
CBM -1.616 eV
Free energy (eV) -6.794
Free energy / atom (eV) -1.698

Vacuum potential

Ag2I2
Property Value
Band gap 2.79 eV
E-fermi -4.182 eV
Vacuum level 1.728 eV
VBM -4.414 eV
CBM -1.621 eV
Work function 5.910 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.849 -2.503 0.000
yy -2.503 11.849 -0.000
xy 0.000 -0.000 -0.793
Phonon mode at Γ point (THz)
-0.654
-0.654
-0.008
-0.008
-0.005
1.793
1.941
1.941
2.808
2.808
2.985
3.392

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14417