Br2Pt1

MatHub2d-180-Br2Pt1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.43
Free energy (eV) -6.725
Free energy / atom (eV) -2.242

Lattice Parameters (basic)

a, b, c (Å): 3.717 3.717 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.736 3.736 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pt1
Property Value
Band gap 0.43 eV
E-fermi -3.788 eV
Vacuum level 1.957 eV
VBM -4.004 eV
CBM -3.570 eV
Work function 5.746 eV
Direct gap No

Density of States (DOS)

Br2Pt1



Electronic band structure with SOC (PBE+SOC)

Br2Pt1
Property Value
Band gap 0.60 eV
E-fermi -3.809 eV
VBM -4.051 eV
CBM -3.455 eV
Free energy (eV) -7.249
Free energy / atom (eV) -2.416

Vacuum potential

Br2Pt1
Property Value
Band gap 0.43 eV
E-fermi -3.788 eV
Vacuum level 1.957 eV
VBM -4.004 eV
CBM -3.570 eV
Work function 5.746 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.313 16.314 0.000
yy 16.314 30.313 0.000
xy 0.000 0.000 6.999
Phonon mode at Γ point (THz)
-4.244
-4.244
-1.494
-1.494
-0.001
0.001
0.001
3.308
4.358

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1042