Cl4Hf2

MatHub2d-1418-Cl4Hf2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.86
Free energy (eV) -36.103
Free energy / atom (eV) -6.017

Lattice Parameters (basic)

a, b, c (Å): 6.161 3.279 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.146 3.269 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Hf2
Property Value
Band gap 0.86 eV
E-fermi -2.187 eV
Vacuum level 1.943 eV
VBM -2.459 eV
CBM -1.595 eV
Work function 4.130 eV
Direct gap No

Density of States (DOS)

Cl4Hf2



Electronic band structure with SOC (PBE+SOC)

Cl4Hf2
Property Value
Band gap 0.85 eV
E-fermi -2.195 eV
VBM -2.481 eV
CBM -1.633 eV
Free energy (eV) -37.456
Free energy / atom (eV) -6.243

Vacuum potential

Cl4Hf2
Property Value
Band gap 0.86 eV
E-fermi -2.187 eV
Vacuum level 1.943 eV
VBM -2.459 eV
CBM -1.595 eV
Work function 4.130 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.074 9.357 -0.000
yy 9.357 93.165 0.000
xy -0.000 0.000 27.379
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
3.020
3.757
4.739
5.007
5.208
5.232
5.340
5.712
5.734
5.888
6.310
7.034
7.268
8.131
9.033

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 70.89 91.91 -0.41 1.92 -1467.67 -155.40
electron 1.15 -0.73 145.30 8380.65

Phonon dispersion

Cl4Hf2

Other Properties

Property Value
from where c2db-1857