C1F2Sc2

MatHub2d-277-C1F2Sc2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.29
Free energy (eV) -35.008
Free energy / atom (eV) -7.002

Lattice Parameters (basic)

a, b, c (Å): 3.267 3.267 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.341 3.341 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1F2Sc2
Property Value
Band gap 1.29 eV
E-fermi -2.462 eV
Vacuum level 1.945 eV
VBM -2.781 eV
CBM -1.488 eV
Work function 4.408 eV
Direct gap No

Density of States (DOS)

C1F2Sc2



Electronic band structure with SOC (PBE+SOC)

C1F2Sc2
Property Value
Band gap 1.29 eV
E-fermi -2.449 eV
VBM -2.780 eV
CBM -1.489 eV
Free energy (eV) -35.015
Free energy / atom (eV) -7.003

Vacuum potential

C1F2Sc2
Property Value
Band gap 1.29 eV
E-fermi -2.462 eV
Vacuum level 1.945 eV
VBM -2.781 eV
CBM -1.488 eV
Work function 4.408 eV

Elastic constant

Cij (N/m) xx yy xy
xx 157.395 35.484 0.000
yy 35.484 157.395 0.000
xy 0.000 0.000 60.955
Phonon mode at Γ point (THz)
-0.009
-0.004
-0.004
4.649
4.649
5.763
5.763
6.791
6.791
7.494
11.513
11.878
11.878
13.361
19.543

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1380