Br4Pt2

MatHub2d-1286-Br4Pt2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.24
Free energy (eV) -14.893
Free energy / atom (eV) -2.482

Lattice Parameters (basic)

a, b, c (Å): 6.374 4.768 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.071 4.702 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br4Pt2
Property Value
Band gap 0.24 eV
E-fermi -4.699 eV
Vacuum level 1.616 eV
VBM -4.821 eV
CBM -4.579 eV
Work function 6.314 eV
Direct gap No

Density of States (DOS)

Br4Pt2



Electronic band structure with SOC (PBE+SOC)

Br4Pt2
Property Value
Band gap 0.29 eV
E-fermi -4.633 eV
VBM -4.778 eV
CBM -4.489 eV
Free energy (eV) -15.701
Free energy / atom (eV) -2.617

Vacuum potential

Br4Pt2
Property Value
Band gap 0.24 eV
E-fermi -4.699 eV
Vacuum level 1.616 eV
VBM -4.821 eV
CBM -4.579 eV
Work function 6.314 eV

Elastic constant

Cij (N/m) xx yy xy
xx 3.231 -0.130 -0.000
yy -0.130 64.307 -0.000
xy -0.000 -0.000 0.886
Phonon mode at Γ point (THz)
-0.122
-0.039
-0.031
1.106
1.308
1.792
1.919
2.086
2.711
2.983
4.129
4.444
5.195
5.207
5.982
6.356
7.410
7.458

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1903