Cl2N2Pt2

MatHub2d-1356-Cl2N2Pt2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.61
Free energy (eV) -26.751
Free energy / atom (eV) -4.458

Lattice Parameters (basic)

a, b, c (Å): 3.221 4.073 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.204 4.056 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2N2Pt2
Property Value
Band gap 0.61 eV
E-fermi -3.142 eV
Vacuum level 2.666 eV
VBM -3.434 eV
CBM -2.820 eV
Work function 5.808 eV
Direct gap No

Density of States (DOS)

Cl2N2Pt2



Electronic band structure with SOC (PBE+SOC)

Cl2N2Pt2
Property Value
Band gap 0.75 eV
E-fermi -3.214 eV
VBM -3.459 eV
CBM -2.706 eV
Free energy (eV) -27.594
Free energy / atom (eV) -4.599

Vacuum potential

Cl2N2Pt2
Property Value
Band gap 0.61 eV
E-fermi -3.142 eV
Vacuum level 2.666 eV
VBM -3.434 eV
CBM -2.820 eV
Work function 5.808 eV

Elastic constant

Cij (N/m) xx yy xy
xx 122.015 11.877 0.000
yy 11.877 251.158 0.000
xy 0.000 0.000 35.020
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-305