B1Br3

MatHub2d-89-B1Br3

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.78
Free energy (eV) -13.700
Free energy / atom (eV) -3.425

Lattice Parameters (basic)

a, b, c (Å): 6.469 6.469 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.810 6.810 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1Br3
Property Value
Band gap 3.78 eV
E-fermi -6.025 eV
Vacuum level 0.551 eV
VBM -6.300 eV
CBM -2.521 eV
Work function 6.576 eV
Direct gap No

Density of States (DOS)

B1Br3



Electronic band structure with SOC (PBE+SOC)

B1Br3
Property Value
Band gap 3.76 eV
E-fermi -6.000 eV
VBM -6.284 eV
CBM -2.527 eV
Free energy (eV) -13.781
Free energy / atom (eV) -3.445

Vacuum potential

B1Br3
Property Value
Band gap 3.78 eV
E-fermi -6.025 eV
Vacuum level 0.551 eV
VBM -6.300 eV
CBM -2.521 eV
Work function 6.576 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.638 0.569 0.000
yy 0.569 1.638 0.000
xy 0.000 0.000 0.534
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
0.235
0.235
0.371
4.366
4.366
8.126
11.194
23.372
23.372

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6004