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CN2

Alexandria ALEX

Alex-ID: agm002016179 · Space group: P1 (#1)

Basic Information

Formula
CN2
Alex-ID
agm002016179
Elements
2
Sites
3
Space group
P1 (#1)
Crystal system
triclinic
Volume
30.61
ų
Cell a
3.9540
Å
Cell b
2.4619
Å
Cell c
3.4612
Å
α angle
109.93
°
β angle
75.08
°
γ angle
94.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CN2
C
1.00 · 33.3%
N
2.00 · 66.7%

Energy & Stability

Energy above hull
0.6650
eV/atom
Formation energy
0.6650
eV/atom
Corrected total energy
-23.1337
eV
Raw total energy
-23.1337
eV

Electronic Structure

Indirect band gap
1.6873
eV
Direct band gap
2.0957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_883_spg1

Decomposition

N2 C

Computed at

2021-09-17 17:17:18

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: agm002016179).

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 agm002016179
data_agm002016179
_cell_length_a     3.95401
_cell_length_b     2.46186
_cell_length_c     3.46115
_cell_angle_alpha  109.93022
_cell_angle_beta   75.07541
_cell_angle_gamma  94.98129
_cell_volume       30.60517
_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 0.44254 0.57299 0.28788 1.00000
  N1 N 0.39851 0.50754 0.92574 1.00000
  N2 N 0.45784 0.19615 0.51848 1.00000
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