Cr2Ge2Te6

MatHub2d-562-Cr2Ge2Te6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.35
Free energy (eV) -44.410
Free energy / atom (eV) -4.441

Lattice Parameters (basic)

a, b, c (Å): 6.842 6.842 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.960 6.960 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cr2Ge2Te6
Property Value
Band gap 0.35 eV
E-fermi -2.455 eV
Vacuum level 2.459 eV
VBM -2.632 eV
CBM -2.284 eV
Work function 4.914 eV
Direct gap No

Density of States (DOS)

Cr2Ge2Te6



Electronic band structure with SOC (PBE+SOC)

Cr2Ge2Te6
Property Value
Band gap 0.14 eV
E-fermi -2.340 eV
VBM -2.409 eV
CBM -2.268 eV
Free energy (eV) -45.082
Free energy / atom (eV) -4.508

Vacuum potential

Cr2Ge2Te6
Property Value
Band gap 0.35 eV
E-fermi -2.455 eV
Vacuum level 2.459 eV
VBM -2.632 eV
CBM -2.284 eV
Work function 4.914 eV

Elastic constant

Cij (N/m) xx yy xy
xx 45.501 10.383 0.000
yy 10.383 45.501 0.000
xy 0.000 0.000 17.559
Phonon mode at Γ point (THz)
-3.929
-3.929
-0.040
-0.011
-0.011
1.321
1.937
1.937
1.970
1.970
2.165
2.532
2.532
2.687
2.687
2.704
2.747
2.875
2.875
3.083
3.535
3.535
3.601
3.964
5.067
6.511
6.511
6.689
6.689
8.278

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-14