Pd1S2

MatHub2d-965-Pd1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.08
Free energy (eV) -11.930
Free energy / atom (eV) -3.977

Lattice Parameters (basic)

a, b, c (Å): 3.553 3.553 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.514 3.514 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pd1S2
Property Value
Band gap 1.08 eV
E-fermi -3.989 eV
Vacuum level 1.961 eV
VBM -4.228 eV
CBM -3.147 eV
Work function 5.950 eV
Direct gap No

Density of States (DOS)

Pd1S2



Electronic band structure with SOC (PBE+SOC)

Pd1S2
Property Value
Band gap 1.03 eV
E-fermi -3.949 eV
VBM -4.169 eV
CBM -3.141 eV
Free energy (eV) -11.970
Free energy / atom (eV) -3.990

Vacuum potential

Pd1S2
Property Value
Band gap 1.08 eV
E-fermi -3.989 eV
Vacuum level 1.961 eV
VBM -4.228 eV
CBM -3.147 eV
Work function 5.950 eV

Elastic constant

Cij (N/m) xx yy xy
xx 68.428 20.300 0.000
yy 20.300 68.428 0.000
xy 0.000 0.000 24.064
Phonon mode at Γ point (THz)
-0.004
-0.001
-0.001
8.222
8.222
9.203
9.675
9.675
10.126

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-574