Sc1Se2

MatHub2d-1050-Sc1Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -15.397
Free energy / atom (eV) -5.132

Lattice Parameters (basic)

a, b, c (Å): 3.945 3.945 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.004 4.004 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sc1Se2
Property Value
Band gap 0.00 eV
E-fermi -3.919 eV
Vacuum level 1.812 eV
VBM -4.163 eV
CBM -3.562 eV
Work function 5.731 eV
Direct gap No

Density of States (DOS)

Sc1Se2



Electronic band structure with SOC (PBE+SOC)

Sc1Se2
Property Value
Band gap 0.59 eV
E-fermi -3.790 eV
VBM -4.162 eV
CBM -3.573 eV
Free energy (eV) -15.443
Free energy / atom (eV) -5.148

Vacuum potential

Sc1Se2
Property Value
Band gap 0.00 eV
E-fermi -3.919 eV
Vacuum level 1.812 eV
VBM -4.163 eV
CBM -3.562 eV
Work function 5.731 eV

Elastic constant

Cij (N/m) xx yy xy
xx 42.834 20.932 0.000
yy 20.932 42.834 -0.000
xy 0.000 -0.000 10.951
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.001
2.402
2.402
5.535
6.654
6.654
7.472

Other Properties

Property Value
from where c2db-621