Br2Sc1

MatHub2d-188-Br2Sc1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -12.959
Free energy / atom (eV) -4.320

Lattice Parameters (basic)

a, b, c (Å): 3.694 3.694 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.738 3.738 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Sc1
Property Value
Band gap 0.00 eV
E-fermi -2.019 eV
Vacuum level 2.077 eV
VBM -2.252 eV
CBM -1.734 eV
Work function 4.096 eV
Direct gap No

Density of States (DOS)

Br2Sc1



Electronic band structure with SOC (PBE+SOC)

Br2Sc1
Property Value
Band gap 0.52 eV
E-fermi -1.977 eV
VBM -2.269 eV
CBM -1.745 eV
Free energy (eV) -13.016
Free energy / atom (eV) -4.339

Vacuum potential

Br2Sc1
Property Value
Band gap 0.00 eV
E-fermi -2.019 eV
Vacuum level 2.077 eV
VBM -2.252 eV
CBM -1.734 eV
Work function 4.096 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.123 13.603 0.000
yy 13.603 46.123 0.000
xy 0.000 0.000 16.260
Phonon mode at Γ point (THz)
-0.003
-0.003
0.001
2.516
2.516
4.421
5.219
5.219
8.154

Other Properties

Property Value
from where c2db-1056