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Structure info
Layer group p6/mmm
Layer group number 80
Structure origin original03-18
COD id of parent bulk structure COD 9012705
ICSD id of parent bulk structure ICSD 96620
Mono/few-layer report(s) 10.1126/science.1102896
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.007
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.000
Band gap (HSE06) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.467 -0.000 0.000 Yes
2 -1.234 2.137 0.000 Yes
3 0.000 0.000 15.000 No
Lengths [Å] 2.467 2.467 15.000
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 80
Layer group p6/mmm
Space group number (bulk in AA-stacking) 191
Space group (bulk in AA-stacking) P6/mmm
Point group 6/mmm
Inversion symmetry Yes
Structure data
Formula C2
Stoichiometry A
Number of atoms 2
Unit cell area [Å2] 5.272
Thickness [Å] 0.000

C2 (2C-1)
Heat of formation [eV/atom] -0.01
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
C2, (2C-1) -0.01 eV/atom
C14 (14C-1) 0.74 eV/atom
Bulk crystals from OQMD123
C4 0.00 eV/atom

A/2C/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 345.65 70.61 0.00
yy 70.57 345.58 0.00
xy -0.00 -0.00 275.09
Stiffness tensor eigenvalues
Eigenvalue 0 275.03 N/m
Eigenvalue 1 275.09 N/m
Eigenvalue 2 416.20 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 0.000
Direct band gap (HSE06) [eV] 0.000
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.877
Conduction band minimum vs. vacuum (HSE06) [eV] -1.877

Atom No. Chemical symbol Charges [|e|]
0 C 0.05
1 C -0.05

A/2C/1/berry-phases0.png

A/2C/1/rpa-pol-x.png A/2C/1/rpa-pol-z.png
A/2C/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.575
Interband polarizability (y) [Å] 6.575
Interband polarizability (z) [Å] 0.153
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

A/2C/1/absx.png
A/2C/1/absz.png

A/2C/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 847.7 1
Mode 3 1611.6 2

Miscellaneous details
Unique ID 2C-1
Number of atoms 2
Number of species 1
Formula C2
Reduced formula C
Stoichiometry A
Unit cell area [Å2] 5.272
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/A/C/C2-a6735a4a3797
Old uid C2-a6735a4a3797
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Structure origin original03-18
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.336
Fermi level [eV] -1.912
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.000
Direct band gap (HSE06) [eV] 0.000
Valence band maximum wrt. vacuum level (HSE06) [eV] -1.877
Conduction band minimum vs. vacuum (HSE06) [eV] -1.877
Interband polarizability (x) [Å] 6.575
Interband polarizability (y) [Å] 6.575
Interband polarizability (z) [Å] 0.153
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -18.454
ICSD id of parent bulk structure ICSD 96620
COD id of parent bulk structure COD 9012705
Mono/few-layer report(s) 10.1126/science.1102896
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Z2=1,C_M=1
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.007