Cl2Hf1

MatHub2d-410-Cl2Hf1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.00
Free energy (eV) -18.176
Free energy / atom (eV) -6.059

Lattice Parameters (basic)

a, b, c (Å): 3.349 3.349 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.340 3.340 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Hf1
Property Value
Band gap 1.00 eV
E-fermi -1.451 eV
Vacuum level 1.952 eV
VBM -1.661 eV
CBM -0.662 eV
Work function 3.403 eV
Direct gap No

Density of States (DOS)

Cl2Hf1



Electronic band structure with SOC (PBE+SOC)

Cl2Hf1
Property Value
Band gap 0.89 eV
E-fermi -1.421 eV
VBM -1.650 eV
CBM -0.761 eV
Free energy (eV) -18.847
Free energy / atom (eV) -6.282

Vacuum potential

Cl2Hf1
Property Value
Band gap 1.00 eV
E-fermi -1.451 eV
Vacuum level 1.952 eV
VBM -1.661 eV
CBM -0.662 eV
Work function 3.403 eV

Elastic constant

Cij (N/m) xx yy xy
xx 96.191 15.631 0.000
yy 15.631 96.191 0.000
xy 0.000 0.000 40.280
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
5.632
5.632
6.515
6.515
7.508
9.250

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1002