Cl6Sc2

MatHub2d-508-Cl6Sc2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.68
Free energy (eV) -37.757
Free energy / atom (eV) -4.720

Lattice Parameters (basic)

a, b, c (Å): 6.775 6.775 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.860 6.860 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Sc2
Property Value
Band gap 3.68 eV
E-fermi -6.209 eV
Vacuum level 1.293 eV
VBM -6.504 eV
CBM -2.825 eV
Work function 7.501 eV
Direct gap Yes

Density of States (DOS)

Cl6Sc2



Electronic band structure with SOC (PBE+SOC)

Cl6Sc2
Property Value
Band gap 3.63 eV
E-fermi -6.136 eV
VBM -6.489 eV
CBM -2.856 eV
Free energy (eV) -37.771
Free energy / atom (eV) -4.721

Vacuum potential

Cl6Sc2
Property Value
Band gap 3.68 eV
E-fermi -6.209 eV
Vacuum level 1.293 eV
VBM -6.504 eV
CBM -2.825 eV
Work function 7.501 eV

Elastic constant

Cij (N/m) xx yy xy
xx 31.988 13.308 0.000
yy 13.308 31.988 -0.000
xy 0.000 -0.000 9.340
Phonon mode at Γ point (THz)
-1.526
-0.003
-0.003
0.001
1.218
1.835
1.835
3.425
4.496
4.496
5.144
5.144
5.293
5.293
5.459
5.459
6.735
6.735
7.169
7.710
8.277
8.993
8.993
11.220

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1315