S2V1

MatHub2d-1031-S2V1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.22
Free energy (eV) -17.257
Free energy / atom (eV) -5.752

Lattice Parameters (basic)

a, b, c (Å): 3.195 3.195 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.322 3.322 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2V1
Property Value
Band gap 0.22 eV
E-fermi -3.424 eV
Vacuum level 2.090 eV
VBM -3.530 eV
CBM -3.313 eV
Work function 5.513 eV
Direct gap Yes

Density of States (DOS)

S2V1



Electronic band structure with SOC (PBE+SOC)

S2V1
Property Value
Band gap 0.18 eV
E-fermi -3.434 eV
VBM -3.521 eV
CBM -3.342 eV
Free energy (eV) -17.269
Free energy / atom (eV) -5.756

Vacuum potential

S2V1
Property Value
Band gap 0.22 eV
E-fermi -3.424 eV
Vacuum level 2.090 eV
VBM -3.530 eV
CBM -3.313 eV
Work function 5.513 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.367 10.231 0.000
yy 10.231 72.367 -0.000
xy 0.000 -0.000 31.068
Phonon mode at Γ point (THz)
-0.029
-0.029
-0.006
3.468
3.468
6.792
6.792
10.005
11.622

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5932