Cl4Ge2

MatHub2d-1417-Cl4Ge2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.92
Free energy (eV) -21.076
Free energy / atom (eV) -3.513

Lattice Parameters (basic)

a, b, c (Å): 7.554 3.891 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.550 3.893 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Ge2
Property Value
Band gap 2.92 eV
E-fermi -5.293 eV
Vacuum level 1.387 eV
VBM -5.607 eV
CBM -2.689 eV
Work function 6.680 eV
Direct gap No

Density of States (DOS)

Cl4Ge2



Electronic band structure with SOC (PBE+SOC)

Cl4Ge2
Property Value
Band gap 2.91 eV
E-fermi -5.286 eV
VBM -5.604 eV
CBM -2.696 eV
Free energy (eV) -21.095
Free energy / atom (eV) -3.516

Vacuum potential

Cl4Ge2
Property Value
Band gap 2.92 eV
E-fermi -5.293 eV
Vacuum level 1.387 eV
VBM -5.607 eV
CBM -2.689 eV
Work function 6.680 eV

Elastic constant

Cij (N/m) xx yy xy
xx 6.110 2.430 0.000
yy 2.430 19.532 0.000
xy 0.000 0.000 2.799
Phonon mode at Γ point (THz)
-0.114
-0.035
-0.019
0.931
1.116
1.591
2.440
2.698
2.786
3.219
3.852
3.966
4.066
5.025
6.185
6.748
7.757
8.902

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1828