Br2Pt1

MatHub2d-179-Br2Pt1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -7.644
Free energy / atom (eV) -2.548

Lattice Parameters (basic)

a, b, c (Å): 3.954 3.954 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.911 3.911 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pt1
Property Value
Band gap 0.00 eV
E-fermi -3.681 eV
Vacuum level 1.763 eV
VBM -3.961 eV
CBM -2.958 eV
Work function 5.443 eV
Direct gap No

Density of States (DOS)

Br2Pt1



Electronic band structure with SOC (PBE+SOC)

Br2Pt1
Property Value
Band gap 1.02 eV
E-fermi -3.675 eV
VBM -3.936 eV
CBM -2.912 eV
Free energy (eV) -8.078
Free energy / atom (eV) -2.693

Vacuum potential

Br2Pt1
Property Value
Band gap 0.00 eV
E-fermi -3.681 eV
Vacuum level 1.763 eV
VBM -3.961 eV
CBM -2.958 eV
Work function 5.443 eV

Elastic constant

Cij (N/m) xx yy xy
xx 3.483 18.572 -0.000
yy 18.572 3.483 0.000
xy -0.000 0.000 -7.545
Phonon mode at Γ point (THz)
-2.488
-2.488
-0.002
-0.002
-0.002
3.624
3.816
3.816
3.985

Other Properties

Property Value
from where c2db-918