Cl2Pd1

MatHub2d-433-Cl2Pd1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.63
Free energy (eV) -7.598
Free energy / atom (eV) -2.533

Lattice Parameters (basic)

a, b, c (Å): 3.549 3.549 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.537 3.537 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Pd1
Property Value
Band gap 0.63 eV
E-fermi -4.801 eV
Vacuum level 2.054 eV
VBM -5.054 eV
CBM -4.429 eV
Work function 6.855 eV
Direct gap No

Density of States (DOS)

Cl2Pd1



Electronic band structure with SOC (PBE+SOC)

Cl2Pd1
Property Value
Band gap 0.65 eV
E-fermi -4.798 eV
VBM -5.071 eV
CBM -4.418 eV
Free energy (eV) -7.661
Free energy / atom (eV) -2.554

Vacuum potential

Cl2Pd1
Property Value
Band gap 0.63 eV
E-fermi -4.801 eV
Vacuum level 2.054 eV
VBM -5.054 eV
CBM -4.429 eV
Work function 6.855 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.733 16.226 0.000
yy 16.226 29.733 0.000
xy 0.000 0.000 6.754
Phonon mode at Γ point (THz)
-5.903
-5.903
-0.915
-0.915
-0.002
0.002
0.002
5.367
6.627

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1040