C6N2

MatHub2d-380-C6N2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.39
Free energy (eV) -70.290
Free energy / atom (eV) -8.786

Lattice Parameters (basic)

a, b, c (Å): 4.858 4.858 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.862 4.862 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C6N2
Property Value
Band gap 0.39 eV
E-fermi -1.920 eV
Vacuum level 1.008 eV
VBM -2.115 eV
CBM -1.722 eV
Work function 2.928 eV
Direct gap No

Density of States (DOS)

C6N2



Electronic band structure with SOC (PBE+SOC)

C6N2
Property Value
Band gap 0.39 eV
E-fermi -1.925 eV
VBM -2.120 eV
CBM -1.727 eV
Free energy (eV) -70.289
Free energy / atom (eV) -8.786

Vacuum potential

C6N2
Property Value
Band gap 0.39 eV
E-fermi -1.920 eV
Vacuum level 1.008 eV
VBM -2.115 eV
CBM -1.722 eV
Work function 2.928 eV

Elastic constant

Cij (N/m) xx yy xy
xx 370.750 59.692 -0.000
yy 59.692 370.750 0.000
xy -0.000 0.000 155.529
Phonon mode at Γ point (THz)
-0.003
-0.002
0.002
6.562
9.154
10.250
10.250
17.330
17.330
18.090
18.090
20.436
20.597
37.420
37.420
37.848
37.848
38.375
38.656
39.380
42.771
42.771
48.264
48.264

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-710