Br2N2Pt2

MatHub2d-1221-Br2N2Pt2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.37
Free energy (eV) -25.561
Free energy / atom (eV) -4.260

Lattice Parameters (basic)

a, b, c (Å): 3.284 4.070 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.269 4.057 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2N2Pt2
Property Value
Band gap 0.37 eV
E-fermi -2.750 eV
Vacuum level 2.615 eV
VBM -2.937 eV
CBM -2.568 eV
Work function 5.365 eV
Direct gap No

Density of States (DOS)

Br2N2Pt2



Electronic band structure with SOC (PBE+SOC)

Br2N2Pt2
Property Value
Band gap 0.46 eV
E-fermi -2.692 eV
VBM -2.928 eV
CBM -2.466 eV
Free energy (eV) -26.439
Free energy / atom (eV) -4.406

Vacuum potential

Br2N2Pt2
Property Value
Band gap 0.37 eV
E-fermi -2.750 eV
Vacuum level 2.615 eV
VBM -2.937 eV
CBM -2.568 eV
Work function 5.365 eV

Elastic constant

Cij (N/m) xx yy xy
xx 114.491 11.730 0.000
yy 11.730 244.711 0.000
xy 0.000 0.000 33.464
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-301