C18

MatHub2d-266-C18

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.50
Free energy (eV) -152.323
Free energy / atom (eV) -8.462

Lattice Parameters (basic)

a, b, c (Å): 9.460 9.460 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 9.463 9.463 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C18
Property Value
Band gap 0.50 eV
E-fermi -4.499 eV
Vacuum level 0.597 eV
VBM -4.768 eV
CBM -4.272 eV
Work function 5.096 eV
Direct gap Yes

Density of States (DOS)

C18



Electronic band structure with SOC (PBE+SOC)

C18
Property Value
Band gap 0.50 eV
E-fermi -4.500 eV
VBM -4.782 eV
CBM -4.286 eV
Free energy (eV) -152.320
Free energy / atom (eV) -8.462

Vacuum potential

C18
Property Value
Band gap 0.50 eV
E-fermi -4.499 eV
Vacuum level 0.597 eV
VBM -4.768 eV
CBM -4.272 eV
Work function 5.096 eV

Elastic constant

Cij (N/m) xx yy xy
xx 152.650 68.105 -0.000
yy 68.105 152.650 0.000
xy -0.000 0.000 42.272
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.001
2.509
2.509
3.743
3.755
3.755
5.045
5.147
5.181
5.181
8.234
10.831
10.831
11.559
11.559
12.812
12.812
13.128
13.128
13.412
13.680
14.548
14.735
14.866
15.104
15.104
15.743
15.743
19.845
19.845
22.679
22.749
22.749
22.774
26.159
26.159
27.967
37.698
38.830
39.733
39.733
40.251
40.251
42.849
44.017
44.017
63.508
64.289
64.289
64.793
65.742
65.742

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-2