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C5N4

Alexandria ALEX

Alex-ID: agm005250168 · Space group: R3c (#161)

Basic Information

Formula
C5N4
Alex-ID
agm005250168
Elements
2
Sites
18
Space group
R3c (#161)
Crystal system
trigonal
Volume
326.11
ų
Cell a
6.8832
Å
Cell b
6.8832
Å
Cell c
6.8832
Å
α angle
89.96
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C5N4
C
10.00 · 55.6%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.5480
eV/atom
Formation energy
0.5480
eV/atom
Corrected total energy
-145.9943
eV
Raw total energy
-145.9943
eV

Electronic Structure

Indirect band gap
6.2061
eV
Direct band gap
6.2361
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_114_spg161

Decomposition

N2 C

Computed at

2023-05-07 13:43:44.585196

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: agm005250168).

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 agm005250168
data_agm005250168
_cell_length_a     6.88318
_cell_length_b     6.88318
_cell_length_c     6.88318
_cell_angle_alpha  89.96085
_cell_angle_beta   89.96085
_cell_angle_gamma  89.96085
_cell_volume       326.11196
_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 0.38067 0.62512 0.37083 1.00000
  C2 C 0.88067 0.87083 0.12512 1.00000
  C3 C 0.87083 0.12512 0.88067 1.00000
  C4 C 0.12512 0.88067 0.87083 1.00000
  C5 C 0.62512 0.37083 0.38067 1.00000
  C6 C 0.62501 0.62501 0.62501 1.00000
  C7 C 0.00039 0.00039 0.00039 1.00000
  C8 C 0.37083 0.38067 0.62512 1.00000
  C9 C 0.50039 0.50039 0.50039 1.00000
  C10 C 0.12501 0.12501 0.12501 1.00000
  N1 N 0.28716 0.72246 0.26963 1.00000
  N2 N 0.76963 0.22246 0.78716 1.00000
  N3 N 0.78716 0.76963 0.22246 1.00000
  N4 N 0.26963 0.28716 0.72246 1.00000
  N5 N 0.22232 0.22232 0.22232 1.00000
  N6 N 0.22246 0.78716 0.76963 1.00000
  N7 N 0.72232 0.72232 0.72232 1.00000
  N8 N 0.72246 0.26963 0.28716 1.00000
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