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C3N

Alexandria ALEX

Alex-ID: agm005255662 · Space group: Imma (#74)

Basic Information

Formula
C3N
Alex-ID
agm005255662
Elements
2
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
88.32
ų
Cell a
5.4134
Å
Cell b
5.4134
Å
Cell c
5.4134
Å
α angle
143.80
°
β angle
102.22
°
γ angle
88.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3N
C
6.00 · 75.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5028
eV/atom
Formation energy
0.5028
eV/atom
Corrected total energy
-67.2261
eV
Raw total energy
-67.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1569_spg74

Decomposition

N2 C

Computed at

2023-04-21 00:27:52.243817

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: agm005255662).

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 agm005255662
data_agm005255662
_cell_length_a     5.41340
_cell_length_b     5.41340
_cell_length_c     5.41340
_cell_angle_alpha  143.80288
_cell_angle_beta   102.22351
_cell_angle_gamma  88.92760
_cell_volume       88.32451
_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 0.25000 0.82426 0.57426 1.00000
  C2 C 0.75000 0.17574 0.42574 1.00000
  C3 C 0.10023 0.52114 0.12137 1.00000
  C4 C 0.89977 0.47886 0.87863 1.00000
  C5 C 0.60023 0.47886 0.57909 1.00000
  C6 C 0.39977 0.52114 0.42091 1.00000
  N1 N 0.75000 0.77883 0.02883 1.00000
  N2 N 0.25000 0.22117 0.97117 1.00000
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