O6Pd2Se2

MatHub2d-1645-O6Pd2Se2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.06
Free energy (eV) -50.057
Free energy / atom (eV) -5.006

Lattice Parameters (basic)

a, b, c (Å): 3.944 6.409 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.010 6.592 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6Pd2Se2
Property Value
Band gap 2.06 eV
E-fermi -4.328 eV
Vacuum level 1.430 eV
VBM -4.638 eV
CBM -2.579 eV
Work function 5.758 eV
Direct gap No

Density of States (DOS)

O6Pd2Se2



Electronic band structure with SOC (PBE+SOC)

O6Pd2Se2
Property Value
Band gap 2.05 eV
E-fermi -4.348 eV
VBM -4.630 eV
CBM -2.576 eV
Free energy (eV) -50.183
Free energy / atom (eV) -5.018

Vacuum potential

O6Pd2Se2
Property Value
Band gap 2.06 eV
E-fermi -4.328 eV
Vacuum level 1.430 eV
VBM -4.638 eV
CBM -2.579 eV
Work function 5.758 eV

Elastic constant

Cij (N/m) xx yy xy
xx 138.753 18.936 0.000
yy 18.936 101.369 0.000
xy 0.000 0.000 42.804
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-31375