C1Cr2F2

MatHub2d-270-C1Cr2F2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.56
Free energy (eV) -33.166
Free energy / atom (eV) -6.633

Lattice Parameters (basic)

a, b, c (Å): 3.039 3.039 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.094 3.094 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1Cr2F2
Property Value
Band gap 0.56 eV
E-fermi -3.097 eV
Vacuum level 2.735 eV
VBM -3.324 eV
CBM -2.766 eV
Work function 5.831 eV
Direct gap No

Density of States (DOS)

C1Cr2F2



Electronic band structure with SOC (PBE+SOC)

C1Cr2F2
Property Value
Band gap 0.56 eV
E-fermi -3.042 eV
VBM -3.339 eV
CBM -2.778 eV
Free energy (eV) -33.189
Free energy / atom (eV) -6.638

Vacuum potential

C1Cr2F2
Property Value
Band gap 0.56 eV
E-fermi -3.097 eV
Vacuum level 2.735 eV
VBM -3.324 eV
CBM -2.766 eV
Work function 5.831 eV

Elastic constant

Cij (N/m) xx yy xy
xx -24774.957 -24811.634 0.000
yy -24811.634 -24774.957 0.000
xy 0.000 0.000 18.339
Phonon mode at Γ point (THz)
-3.042
-3.042
-1.471
-1.471
-0.023
0.013
0.013
0.206
5.584
5.584
8.436
11.727
12.580
12.580
12.747

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1354