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C3N4

Alexandria ALEX

Alex-ID: agm005241968 · Space group: P31c (#159)

Alexandria Database API

Basic Information

Formula
C3N4
Alex-ID
agm005241968
Elements
2
Sites
28
Space group
P31c (#159)
Crystal system
trigonal
Volume
174.14
ų
Cell a
6.5105
Å
Cell b
6.5105
Å
Cell c
4.7440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3N4
C
12.00 · 42.9%
N
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2875
eV/atom
Formation energy
0.2875
eV/atom
Corrected total energy
-229.8767
eV
Raw total energy
-229.8767
eV

Electronic Structure

Indirect band gap
3.9195
eV
Direct band gap
4.1017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_72_spg159

Decomposition

N2 C

Computed at

2023-05-11 03:41:43.981898

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: agm005241968).

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 agm005241968
data_agm005241968
_cell_length_a     6.51049
_cell_length_b     6.51049
_cell_length_c     4.74399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.14126
_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 0.51714 0.08111 0.20425 1.00000
  C2 C 0.91889 0.43603 0.20425 1.00000
  C3 C 0.56397 0.48286 0.20425 1.00000
  C4 C 0.08111 0.51714 0.70425 1.00000
  C5 C 0.43603 0.91889 0.70425 1.00000
  C6 C 0.48286 0.56397 0.70425 1.00000
  C7 C 0.16582 0.25487 0.99279 1.00000
  C8 C 0.74513 0.91095 0.99279 1.00000
  C9 C 0.08905 0.83418 0.99279 1.00000
  C10 C 0.25487 0.16582 0.49279 1.00000
  C11 C 0.91095 0.74513 0.49279 1.00000
  C12 C 0.83418 0.08905 0.49279 1.00000
  N1 N 0.00000 0.00000 0.99308 1.00000
  N2 N 0.00000 0.00000 0.49308 1.00000
  N3 N 0.33333 0.66667 0.62866 1.00000
  N4 N 0.66667 0.33333 0.12866 1.00000
  N5 N 0.34674 0.95006 0.97331 1.00000
  N6 N 0.04994 0.39668 0.97331 1.00000
  N7 N 0.60332 0.65326 0.97331 1.00000
  N8 N 0.95006 0.34674 0.47331 1.00000
  N9 N 0.39668 0.04994 0.47331 1.00000
  N10 N 0.65326 0.60332 0.47331 1.00000
  N11 N 0.31469 0.31965 0.24528 1.00000
  N12 N 0.68035 0.99504 0.24528 1.00000
  N13 N 0.00496 0.68531 0.24528 1.00000
  N14 N 0.31965 0.31469 0.74528 1.00000
  N15 N 0.99504 0.68035 0.74528 1.00000
  N16 N 0.68531 0.00496 0.74528 1.00000
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