Br2S2Sc2

MatHub2d-1264-Br2S2Sc2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.54
Free energy (eV) -32.939
Free energy / atom (eV) -5.490

Lattice Parameters (basic)

a, b, c (Å): 3.770 5.107 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.828 5.173 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2S2Sc2
Property Value
Band gap 2.54 eV
E-fermi -4.278 eV
Vacuum level 2.078 eV
VBM -4.605 eV
CBM -2.060 eV
Work function 6.356 eV
Direct gap Yes

Density of States (DOS)

Br2S2Sc2



Electronic band structure with SOC (PBE+SOC)

Br2S2Sc2
Property Value
Band gap 2.51 eV
E-fermi -4.291 eV
VBM -4.572 eV
CBM -2.058 eV
Free energy (eV) -33.000
Free energy / atom (eV) -5.500

Vacuum potential

Br2S2Sc2
Property Value
Band gap 2.54 eV
E-fermi -4.278 eV
Vacuum level 2.078 eV
VBM -4.605 eV
CBM -2.060 eV
Work function 6.356 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.590 12.062 0.000
yy 12.062 75.747 0.000
xy 0.000 0.000 20.573
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-342