Cr2Si2Te6

MatHub2d-565-Cr2Si2Te6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.39
Free energy (eV) -46.445
Free energy / atom (eV) -4.645

Lattice Parameters (basic)

a, b, c (Å): 6.660 6.660 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.887 6.887 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cr2Si2Te6
Property Value
Band gap 0.39 eV
E-fermi -2.428 eV
Vacuum level 2.528 eV
VBM -2.626 eV
CBM -2.235 eV
Work function 4.956 eV
Direct gap No

Density of States (DOS)

Cr2Si2Te6



Electronic band structure with SOC (PBE+SOC)

Cr2Si2Te6
Property Value
Band gap 0.19 eV
E-fermi -2.320 eV
VBM -2.413 eV
CBM -2.227 eV
Free energy (eV) -47.070
Free energy / atom (eV) -4.707

Vacuum potential

Cr2Si2Te6
Property Value
Band gap 0.39 eV
E-fermi -2.428 eV
Vacuum level 2.528 eV
VBM -2.626 eV
CBM -2.235 eV
Work function 4.956 eV

Elastic constant

Cij (N/m) xx yy xy
xx 48.572 10.108 0.000
yy 10.108 48.572 -0.000
xy 0.000 -0.000 19.232
Phonon mode at Γ point (THz)
-3.335
-3.335
-0.007
-0.007
-0.007
2.107
2.107
2.154
2.154
2.255
2.391
2.779
2.811
2.811
2.857
2.954
2.954
3.050
3.050
3.442
4.059
4.162
4.162
5.042
6.403
10.195
10.195
10.356
10.356
14.800

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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