I2O2Pr2

MatHub2d-1795-I2O2Pr2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.76
Free energy (eV) -38.445
Free energy / atom (eV) -6.407

Lattice Parameters (basic)

a, b, c (Å): 4.109 4.109 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.120 4.120 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2O2Pr2
Property Value
Band gap 3.76 eV
E-fermi -3.469 eV
Vacuum level 2.774 eV
VBM -3.716 eV
CBM 0.041 eV
Work function 6.243 eV
Direct gap No

Density of States (DOS)

I2O2Pr2



Electronic band structure with SOC (PBE+SOC)

I2O2Pr2
Property Value
Band gap 3.46 eV
E-fermi -3.226 eV
VBM -3.434 eV
CBM 0.024 eV
Free energy (eV) -39.156
Free energy / atom (eV) -6.526

Vacuum potential

I2O2Pr2
Property Value
Band gap 3.76 eV
E-fermi -3.469 eV
Vacuum level 2.774 eV
VBM -3.716 eV
CBM 0.041 eV
Work function 6.243 eV

Elastic constant

Cij (N/m) xx yy xy
xx 94.554 17.667 -0.000
yy 17.667 94.554 -0.000
xy -0.000 -0.000 35.049
Phonon mode at Γ point (THz)
-0.008
-0.007
-0.007
1.410
1.410
1.892
1.892
2.290
3.283
3.583
3.583
5.479
9.700
9.700
9.973
13.458
13.458
15.184

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6157