S2Sc2

MatHub2d-1020-S2Sc2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.64
Free energy (eV) -23.326
Free energy / atom (eV) -5.831

Lattice Parameters (basic)

a, b, c (Å): 3.770 3.770 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.808 3.808 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Sc2
Property Value
Band gap 0.64 eV
E-fermi -2.637 eV
Vacuum level 2.322 eV
VBM -3.012 eV
CBM -2.374 eV
Work function 4.959 eV
Direct gap No

Density of States (DOS)

S2Sc2



Electronic band structure with SOC (PBE+SOC)

S2Sc2
Property Value
Band gap 0.00 eV
E-fermi -2.176 eV
VBM -2.176 eV
CBM -2.175 eV
Free energy (eV) -22.371
Free energy / atom (eV) -5.593

Vacuum potential

S2Sc2
Property Value
Band gap 0.64 eV
E-fermi -2.637 eV
Vacuum level 2.322 eV
VBM -3.012 eV
CBM -2.374 eV
Work function 4.959 eV

Elastic constant

Cij (N/m) xx yy xy
xx 47.337 11.148 0.000
yy 11.148 47.337 -0.000
xy 0.000 -0.000 18.094
Phonon mode at Γ point (THz)
-0.526
-0.526
-0.004
-0.004
-0.003
3.125
8.352
8.352
8.504
8.504
9.030
9.324

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1691