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CN

Alexandria ALEX

Alex-ID: agm070947409 · Space group: P-1 (#2)

Basic Information

Formula
CN
Alex-ID
agm070947409
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.04
ų
Cell a
4.2462
Å
Cell b
6.4600
Å
Cell c
7.6430
Å
α angle
77.48
°
β angle
83.52
°
γ angle
85.53
°

Composition

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

Energy & Stability

Energy above hull
0.8504
eV/atom
Formation energy
0.8504
eV/atom
Corrected total energy
-92.8527
eV
Raw total energy
-92.8527
eV

Electronic Structure

Indirect band gap
1.8918
eV
Direct band gap
1.9116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11376_spg2

Decomposition

N2 C

Computed at

2024-08-13 16:50:41.651589

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: agm070947409).

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 agm070947409
data_agm070947409
_cell_length_a     4.24618
_cell_length_b     6.45998
_cell_length_c     7.64297
_cell_angle_alpha  77.47728
_cell_angle_beta   83.52023
_cell_angle_gamma  85.52724
_cell_volume       203.04387
_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 0.52314 0.58993 0.19633 1.00000
  C2 C 0.47686 0.41007 0.80367 1.00000
  C3 C 0.73711 0.76453 0.89098 1.00000
  C4 C 0.26289 0.23547 0.10902 1.00000
  C5 C 0.33863 0.27973 0.94007 1.00000
  C6 C 0.66137 0.72027 0.05993 1.00000
  N1 N 0.18261 0.18588 0.27587 1.00000
  N2 N 0.81739 0.81412 0.72413 1.00000
  N3 N 0.39516 0.46774 0.32198 1.00000
  N4 N 0.60484 0.53226 0.67802 1.00000
  N5 N 0.24295 0.29810 0.39632 1.00000
  N6 N 0.75705 0.70190 0.60368 1.00000
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