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CN2

Alexandria ALEX

Alex-ID: agm005243025 · Space group: I-42d (#122)

Basic Information

Formula
CN2
Alex-ID
agm005243025
Elements
2
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
72.09
ų
Cell a
4.8923
Å
Cell b
4.8923
Å
Cell c
4.8923
Å
α angle
97.08
°
β angle
97.08
°
γ angle
138.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CN2
C
4.00 · 33.3%
N
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5593
eV/atom
Formation energy
0.5593
eV/atom
Corrected total energy
-93.8040
eV
Raw total energy
-93.8040
eV

Electronic Structure

Indirect band gap
3.8171
eV
Direct band gap
3.8329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2869_spg122

Decomposition

N2 C

Computed at

2023-04-21 12:36:56.364380

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: agm005243025).

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 agm005243025
data_agm005243025
_cell_length_a     4.89226
_cell_length_b     4.89226
_cell_length_c     4.89226
_cell_angle_alpha  97.08146
_cell_angle_beta   97.08146
_cell_angle_gamma  138.88920
_cell_volume       72.08868
_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 0.12500 0.81812 0.19312 1.00000
  C2 C 0.62500 0.93188 0.80688 1.00000
  C3 C 0.18188 0.37500 0.30688 1.00000
  C4 C 0.06812 0.87500 0.69312 1.00000
  N1 N 0.40346 0.28392 0.25805 1.00000
  N2 N 0.84654 0.60459 0.38046 1.00000
  N3 N 0.02587 0.14541 0.74195 1.00000
  N4 N 0.22413 0.46608 0.61954 1.00000
  N5 N 0.71608 0.97413 0.11954 1.00000
  N6 N 0.53392 0.15346 0.75805 1.00000
  N7 N 0.85459 0.59654 0.88046 1.00000
  N8 N 0.39541 0.77587 0.24195 1.00000
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