S2V1

MatHub2d-1032-S2V1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.58
Free energy (eV) -17.227
Free energy / atom (eV) -5.742

Lattice Parameters (basic)

a, b, c (Å): 3.186 3.186 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.209 3.209 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2V1
Property Value
Band gap 0.58 eV
E-fermi -3.579 eV
Vacuum level 2.259 eV
VBM -3.844 eV
CBM -3.266 eV
Work function 5.837 eV
Direct gap No

Density of States (DOS)

S2V1



Electronic band structure with SOC (PBE+SOC)

S2V1
Property Value
Band gap 0.57 eV
E-fermi -3.536 eV
VBM -3.869 eV
CBM -3.295 eV
Free energy (eV) -17.230
Free energy / atom (eV) -5.743

Vacuum potential

S2V1
Property Value
Band gap 0.58 eV
E-fermi -3.579 eV
Vacuum level 2.259 eV
VBM -3.844 eV
CBM -3.266 eV
Work function 5.837 eV

Elastic constant

Cij (N/m) xx yy xy
xx 96.031 28.620 0.000
yy 28.620 96.031 0.000
xy 0.000 0.000 33.706
Phonon mode at Γ point (THz)
-0.008
-0.006
-0.006
5.613
5.613
10.111
10.111
10.662
11.620

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-653