I2O2Sc2

MatHub2d-1549-I2O2Sc2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.49
Free energy (eV) -38.339
Free energy / atom (eV) -6.390

Lattice Parameters (basic)

a, b, c (Å): 3.719 4.005 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.766 4.070 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2O2Sc2
Property Value
Band gap 2.49 eV
E-fermi -2.779 eV
Vacuum level 2.773 eV
VBM -3.129 eV
CBM -0.643 eV
Work function 5.552 eV
Direct gap No

Density of States (DOS)

I2O2Sc2



Electronic band structure with SOC (PBE+SOC)

I2O2Sc2
Property Value
Band gap 2.46 eV
E-fermi -2.812 eV
VBM -3.087 eV
CBM -0.624 eV
Free energy (eV) -38.600
Free energy / atom (eV) -6.433

Vacuum potential

I2O2Sc2
Property Value
Band gap 2.49 eV
E-fermi -2.779 eV
Vacuum level 2.773 eV
VBM -3.129 eV
CBM -0.643 eV
Work function 5.552 eV

Elastic constant

Cij (N/m) xx yy xy
xx 106.603 29.565 0.000
yy 29.565 95.417 0.000
xy 0.000 0.000 43.896
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-349