Cl2S2Sc2

MatHub2d-1401-Cl2S2Sc2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.49
Free energy (eV) -34.298
Free energy / atom (eV) -5.716

Lattice Parameters (basic)

a, b, c (Å): 3.688 5.107 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.744 5.175 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2S2Sc2
Property Value
Band gap 2.49 eV
E-fermi -4.230 eV
Vacuum level 2.046 eV
VBM -4.633 eV
CBM -2.146 eV
Work function 6.276 eV
Direct gap No

Density of States (DOS)

Cl2S2Sc2



Electronic band structure with SOC (PBE+SOC)

Cl2S2Sc2
Property Value
Band gap 2.47 eV
E-fermi -4.398 eV
VBM -4.623 eV
CBM -2.151 eV
Free energy (eV) -34.310
Free energy / atom (eV) -5.718

Vacuum potential

Cl2S2Sc2
Property Value
Band gap 2.49 eV
E-fermi -4.230 eV
Vacuum level 2.046 eV
VBM -4.633 eV
CBM -2.146 eV
Work function 6.276 eV

Elastic constant

Cij (N/m) xx yy xy
xx 68.486 12.881 0.000
yy 12.881 79.937 0.000
xy 0.000 0.000 21.226
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-346