O2Pd1

MatHub2d-898-O2Pd1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.96
Free energy (eV) -14.320
Free energy / atom (eV) -4.773

Lattice Parameters (basic)

a, b, c (Å): 3.094 3.094 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.040 3.040 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Pd1
Property Value
Band gap 1.96 eV
E-fermi -6.216 eV
Vacuum level 1.615 eV
VBM -6.446 eV
CBM -4.488 eV
Work function 7.831 eV
Direct gap No

Density of States (DOS)

O2Pd1



Electronic band structure with SOC (PBE+SOC)

O2Pd1
Property Value
Band gap 1.96 eV
E-fermi -6.150 eV
VBM -6.458 eV
CBM -4.500 eV
Free energy (eV) -14.371
Free energy / atom (eV) -4.790

Vacuum potential

O2Pd1
Property Value
Band gap 1.96 eV
E-fermi -6.216 eV
Vacuum level 1.615 eV
VBM -6.446 eV
CBM -4.488 eV
Work function 7.831 eV

Elastic constant

Cij (N/m) xx yy xy
xx 123.364 32.271 -0.000
yy 32.271 123.364 0.000
xy -0.000 0.000 45.546
Phonon mode at Γ point (THz)
-0.005
-0.002
-0.002
14.661
14.661
14.863
16.373
16.373
17.788

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-572