Cl2Pt1

MatHub2d-435-Cl2Pt1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.86
Free energy (eV) -7.416
Free energy / atom (eV) -2.472

Lattice Parameters (basic)

a, b, c (Å): 3.556 3.556 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.560 3.560 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Pt1
Property Value
Band gap 0.86 eV
E-fermi -4.460 eV
Vacuum level 2.116 eV
VBM -4.687 eV
CBM -3.831 eV
Work function 6.576 eV
Direct gap No

Density of States (DOS)

Cl2Pt1



Electronic band structure with SOC (PBE+SOC)

Cl2Pt1
Property Value
Band gap 0.96 eV
E-fermi -4.480 eV
VBM -4.689 eV
CBM -3.727 eV
Free energy (eV) -7.924
Free energy / atom (eV) -2.641

Vacuum potential

Cl2Pt1
Property Value
Band gap 0.86 eV
E-fermi -4.460 eV
Vacuum level 2.116 eV
VBM -4.687 eV
CBM -3.831 eV
Work function 6.576 eV

Elastic constant

Cij (N/m) xx yy xy
xx 31.857 17.440 -0.000
yy 17.440 31.857 -0.000
xy -0.000 -0.000 7.208
Phonon mode at Γ point (THz)
-6.200
-6.200
-2.621
-2.621
-0.001
0.001
0.001
4.416
6.569

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1043