Cl2Pt1

MatHub2d-434-Cl2Pt1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -8.399
Free energy / atom (eV) -2.800

Lattice Parameters (basic)

a, b, c (Å): 3.789 3.789 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.759 3.759 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Pt1
Property Value
Band gap 0.00 eV
E-fermi -4.281 eV
Vacuum level 1.682 eV
VBM -4.492 eV
CBM -3.027 eV
Work function 5.964 eV
Direct gap No

Density of States (DOS)

Cl2Pt1



Electronic band structure with SOC (PBE+SOC)

Cl2Pt1
Property Value
Band gap 1.42 eV
E-fermi -4.168 eV
VBM -4.413 eV
CBM -2.988 eV
Free energy (eV) -8.802
Free energy / atom (eV) -2.934

Vacuum potential

Cl2Pt1
Property Value
Band gap 0.00 eV
E-fermi -4.281 eV
Vacuum level 1.682 eV
VBM -4.492 eV
CBM -3.027 eV
Work function 5.964 eV

Elastic constant

Cij (N/m) xx yy xy
xx -14.003 17.212 0.000
yy 17.212 -14.003 0.000
xy 0.000 0.000 -15.608
Phonon mode at Γ point (THz)
-4.937
-4.937
-0.004
-0.004
-0.001
4.896
4.896
4.899
5.686

Other Properties

Property Value
from where c2db-919