C1Cl2Sc2

MatHub2d-268-C1Cl2Sc2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.15
Free energy (eV) -30.676
Free energy / atom (eV) -6.135

Lattice Parameters (basic)

a, b, c (Å): 3.434 3.434 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.499 3.499 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1Cl2Sc2
Property Value
Band gap 1.15 eV
E-fermi -2.669 eV
Vacuum level 2.712 eV
VBM -3.062 eV
CBM -1.916 eV
Work function 5.381 eV
Direct gap No

Density of States (DOS)

C1Cl2Sc2



Electronic band structure with SOC (PBE+SOC)

C1Cl2Sc2
Property Value
Band gap 1.14 eV
E-fermi -2.851 eV
VBM -3.074 eV
CBM -1.935 eV
Free energy (eV) -30.686
Free energy / atom (eV) -6.137

Vacuum potential

C1Cl2Sc2
Property Value
Band gap 1.15 eV
E-fermi -2.669 eV
Vacuum level 2.712 eV
VBM -3.062 eV
CBM -1.916 eV
Work function 5.381 eV

Elastic constant

Cij (N/m) xx yy xy
xx 133.031 32.827 0.000
yy 32.827 133.031 -0.000
xy 0.000 -0.000 50.102
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.003
3.336
3.336
4.506
4.506
5.510
5.715
5.715
8.863
9.846
9.846
11.597
17.428

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6172