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CN

Alexandria ALEX

Alex-ID: agm070944449 · Space group: P1 (#1)

Basic Information

Formula
CN
Alex-ID
agm070944449
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.67
ų
Cell a
3.8162
Å
Cell b
4.9201
Å
Cell c
5.8372
Å
α angle
111.19
°
β angle
104.52
°
γ angle
93.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CN
C
6.00 · 50.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
1.0137
eV/atom
Formation energy
1.0137
eV/atom
Corrected total energy
-90.8939
eV
Raw total energy
-90.8939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5101
eV
DOS at Fermi level
0.6066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11371_spg1

Decomposition

N2 C

Computed at

2024-08-07 16:06:20.213257

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070944449).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070944449
data_agm070944449
_cell_length_a     3.81620
_cell_length_b     4.92009
_cell_length_c     5.83723
_cell_angle_alpha  111.19058
_cell_angle_beta   104.51891
_cell_angle_gamma  93.03820
_cell_volume       97.66536
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  C1 C 0.59774 0.59995 0.70691 1.00000
  C2 C 0.05970 0.79204 0.46344 1.00000
  C3 C 0.93809 0.80723 0.84958 1.00000
  C4 C 0.61841 0.67099 0.31517 1.00000
  C5 C 0.09867 0.96702 0.74093 1.00000
  C6 C 0.38488 0.61047 0.47041 1.00000
  N1 N 0.61837 0.39416 0.06986 1.00000
  N2 N 0.09867 0.78379 0.08113 1.00000
  N3 N 0.46874 0.91040 0.23787 1.00000
  N4 N 0.24212 0.26772 0.86783 1.00000
  N5 N 0.53124 0.40499 0.81859 1.00000
  N6 N 0.15108 0.99081 0.33676 1.00000
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