I2S2Sc2

MatHub2d-1571-I2S2Sc2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.28
Free energy (eV) -31.438
Free energy / atom (eV) -5.240

Lattice Parameters (basic)

a, b, c (Å): 3.925 5.097 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.977 5.161 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2S2Sc2
Property Value
Band gap 2.28 eV
E-fermi -3.398 eV
Vacuum level 2.498 eV
VBM -3.782 eV
CBM -1.503 eV
Work function 5.896 eV
Direct gap No

Density of States (DOS)

I2S2Sc2



Electronic band structure with SOC (PBE+SOC)

I2S2Sc2
Property Value
Band gap 2.18 eV
E-fermi -3.397 eV
VBM -3.666 eV
CBM -1.490 eV
Free energy (eV) -31.701
Free energy / atom (eV) -5.284

Vacuum potential

I2S2Sc2
Property Value
Band gap 2.28 eV
E-fermi -3.398 eV
Vacuum level 2.498 eV
VBM -3.782 eV
CBM -1.503 eV
Work function 5.896 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.551 12.065 0.000
yy 12.065 71.213 0.000
xy 0.000 0.000 20.613
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-350