Br2Sc2Se2

MatHub2d-1272-Br2Sc2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.94
Free energy (eV) -30.933
Free energy / atom (eV) -5.155

Lattice Parameters (basic)

a, b, c (Å): 3.838 5.390 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.895 5.461 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Sc2Se2
Property Value
Band gap 1.94 eV
E-fermi -3.861 eV
Vacuum level 2.035 eV
VBM -4.105 eV
CBM -2.161 eV
Work function 5.896 eV
Direct gap No

Density of States (DOS)

Br2Sc2Se2



Electronic band structure with SOC (PBE+SOC)

Br2Sc2Se2
Property Value
Band gap 1.89 eV
E-fermi -3.680 eV
VBM -4.054 eV
CBM -2.168 eV
Free energy (eV) -31.029
Free energy / atom (eV) -5.172

Vacuum potential

Br2Sc2Se2
Property Value
Band gap 1.94 eV
E-fermi -3.861 eV
Vacuum level 2.035 eV
VBM -4.105 eV
CBM -2.161 eV
Work function 5.896 eV

Elastic constant

Cij (N/m) xx yy xy
xx 57.844 10.265 0.000
yy 10.265 69.504 0.000
xy 0.000 0.000 17.384
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-343