Cl2Sc1

MatHub2d-443-Cl2Sc1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -14.369
Free energy / atom (eV) -4.790

Lattice Parameters (basic)

a, b, c (Å): 3.518 3.518 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.564 3.564 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Sc1
Property Value
Band gap 0.00 eV
E-fermi -2.147 eV
Vacuum level 1.985 eV
VBM -2.359 eV
CBM -1.870 eV
Work function 4.133 eV
Direct gap No

Density of States (DOS)

Cl2Sc1



Electronic band structure with SOC (PBE+SOC)

Cl2Sc1
Property Value
Band gap 0.49 eV
E-fermi -2.104 eV
VBM -2.372 eV
CBM -1.884 eV
Free energy (eV) -14.375
Free energy / atom (eV) -4.792

Vacuum potential

Cl2Sc1
Property Value
Band gap 0.00 eV
E-fermi -2.147 eV
Vacuum level 1.985 eV
VBM -2.359 eV
CBM -1.870 eV
Work function 4.133 eV

Elastic constant

Cij (N/m) xx yy xy
xx 51.711 15.632 -0.000
yy 15.632 51.711 -0.000
xy -0.000 -0.000 18.040
Phonon mode at Γ point (THz)
-0.005
-0.005
0.001
4.063
4.063
5.993
5.993
7.131
9.933

Other Properties

Property Value
from where c2db-1057