Cl2Sc2Se2

MatHub2d-1409-Cl2Sc2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.84
Free energy (eV) -32.278
Free energy / atom (eV) -5.380

Lattice Parameters (basic)

a, b, c (Å): 3.762 5.389 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.815 5.462 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Sc2Se2
Property Value
Band gap 1.84 eV
E-fermi -3.748 eV
Vacuum level 2.015 eV
VBM -4.079 eV
CBM -2.238 eV
Work function 5.763 eV
Direct gap No

Density of States (DOS)

Cl2Sc2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2Sc2Se2
Property Value
Band gap 1.79 eV
E-fermi -3.643 eV
VBM -4.047 eV
CBM -2.257 eV
Free energy (eV) -32.325
Free energy / atom (eV) -5.387

Vacuum potential

Cl2Sc2Se2
Property Value
Band gap 1.84 eV
E-fermi -3.748 eV
Vacuum level 2.015 eV
VBM -4.079 eV
CBM -2.238 eV
Work function 5.763 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.353 10.916 0.000
yy 10.916 71.733 0.000
xy 0.000 0.000 18.178
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-347