Br2Pd1

MatHub2d-178-Br2Pd1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.23
Free energy (eV) -6.830
Free energy / atom (eV) -2.277

Lattice Parameters (basic)

a, b, c (Å): 3.682 3.682 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.724 3.724 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pd1
Property Value
Band gap 0.23 eV
E-fermi -4.205 eV
Vacuum level 1.834 eV
VBM -4.321 eV
CBM -4.096 eV
Work function 6.039 eV
Direct gap No

Density of States (DOS)

Br2Pd1



Electronic band structure with SOC (PBE+SOC)

Br2Pd1
Property Value
Band gap 0.24 eV
E-fermi -4.149 eV
VBM -4.266 eV
CBM -4.029 eV
Free energy (eV) -6.912
Free energy / atom (eV) -2.304

Vacuum potential

Br2Pd1
Property Value
Band gap 0.23 eV
E-fermi -4.205 eV
Vacuum level 1.834 eV
VBM -4.321 eV
CBM -4.096 eV
Work function 6.039 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.834 15.500 0.000
yy 15.500 24.834 0.000
xy 0.000 0.000 4.667
Phonon mode at Γ point (THz)
-4.365
-4.365
-0.002
0.003
0.003
0.463
0.463
4.035
4.255

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1039