I4Pd2

MatHub2d-1591-I4Pd2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.27
Free energy (eV) -14.508
Free energy / atom (eV) -2.418

Lattice Parameters (basic)

a, b, c (Å): 9.663 3.879 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 9.665 3.839 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I4Pd2
Property Value
Band gap 1.27 eV
E-fermi -4.081 eV
Vacuum level 1.584 eV
VBM -4.317 eV
CBM -3.046 eV
Work function 5.666 eV
Direct gap No

Density of States (DOS)

I4Pd2



Electronic band structure with SOC (PBE+SOC)

I4Pd2
Property Value
Band gap 1.30 eV
E-fermi -4.020 eV
VBM -4.301 eV
CBM -2.998 eV
Free energy (eV) -15.133
Free energy / atom (eV) -2.522

Vacuum potential

I4Pd2
Property Value
Band gap 1.27 eV
E-fermi -4.081 eV
Vacuum level 1.584 eV
VBM -4.317 eV
CBM -3.046 eV
Work function 5.666 eV

Elastic constant

Cij (N/m) xx yy xy
xx 0.629 0.182 0.000
yy 0.182 40.489 -0.000
xy 0.000 -0.000 0.105
Phonon mode at Γ point (THz)
-0.327
-0.057
-0.002
0.001
0.076
0.127
0.180
0.393
2.390
2.429
3.712
3.718
4.191
4.199
6.269
6.283
6.495
6.499

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1902