H2Si6

MatHub2d-661-H2Si6

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.90
Free energy (eV) -39.098
Free energy / atom (eV) -4.887

Lattice Parameters (basic)

a, b, c (Å): 3.873 3.873 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.860 3.860 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Si6
Property Value
Band gap 0.90 eV
E-fermi -1.096 eV
Vacuum level 3.236 eV
VBM -1.318 eV
CBM -0.420 eV
Work function 4.332 eV
Direct gap No

Density of States (DOS)

H2Si6



Electronic band structure with SOC (PBE+SOC)

H2Si6
Property Value
Band gap 0.88 eV
E-fermi -1.041 eV
VBM -1.311 eV
CBM -0.427 eV
Free energy (eV) -39.098
Free energy / atom (eV) -4.887

Vacuum potential

H2Si6
Property Value
Band gap 0.90 eV
E-fermi -1.096 eV
Vacuum level 3.236 eV
VBM -1.318 eV
CBM -0.420 eV
Work function 4.332 eV

Elastic constant

Cij (N/m) xx yy xy
xx 170.678 41.669 -0.000
yy 41.669 170.678 0.000
xy -0.000 0.000 64.505
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
2.114
2.114
2.993
2.993
4.853
8.918
11.281
13.698
14.410
14.410
14.464
14.464
14.550
14.550
14.769
18.124
18.124
18.256
18.256
63.187
63.223

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14451