Br2Y1

MatHub2d-205-Br2Y1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -14.806
Free energy / atom (eV) -4.935

Lattice Parameters (basic)

a, b, c (Å): 3.867 3.867 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.867 3.867 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Y1
Property Value
Band gap 0.00 eV
E-fermi -2.040 eV
Vacuum level 1.857 eV
VBM -2.214 eV
CBM -1.866 eV
Work function 3.897 eV
Direct gap No

Density of States (DOS)

Br2Y1



Electronic band structure with SOC (PBE+SOC)

Br2Y1
Property Value
Band gap 0.34 eV
E-fermi -2.060 eV
VBM -2.232 eV
CBM -1.888 eV
Free energy (eV) -14.901
Free energy / atom (eV) -4.967

Vacuum potential

Br2Y1
Property Value
Band gap 0.00 eV
E-fermi -2.040 eV
Vacuum level 1.857 eV
VBM -2.214 eV
CBM -1.866 eV
Work function 3.897 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.648 14.445 0.000
yy 14.445 41.648 -0.000
xy 0.000 -0.000 13.602
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
2.785
2.785
4.200
4.200
4.233
6.723

Other Properties

Property Value
from where c2db-1081