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C3N4

Alexandria ALEX

Alex-ID: agm005239126 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
C3N4
Alex-ID
agm005239126
Elements
2
Sites
28
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
320.56
ų
Cell a
7.1346
Å
Cell b
7.1346
Å
Cell c
7.2717
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
0.0805
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-235.6726
eV
Raw total energy
-235.6726
eV

Electronic Structure

Indirect band gap
1.1490
eV
Direct band gap
1.4390
eV
DOS at Fermi level
-0.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1735_spg187

Decomposition

N2 C

Computed at

2023-05-11 03:46:23.435129

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: agm005239126).

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 agm005239126
data_agm005239126
_cell_length_a     7.13462
_cell_length_b     7.13462
_cell_length_c     7.27168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       320.55784
_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 0.09504 0.54752 0.00000 1.00000
  C2 C 0.45248 0.90496 0.00000 1.00000
  C3 C 0.45248 0.54752 0.00000 1.00000
  C4 C 0.77930 0.55860 0.00000 1.00000
  C5 C 0.77930 0.22070 0.00000 1.00000
  C6 C 0.44140 0.22070 0.00000 1.00000
  C7 C 0.11241 0.22483 0.50000 1.00000
  C8 C 0.11241 0.88759 0.50000 1.00000
  C9 C 0.77517 0.88759 0.50000 1.00000
  C10 C 0.78643 0.21357 0.50000 1.00000
  C11 C 0.42714 0.21357 0.50000 1.00000
  C12 C 0.78643 0.57286 0.50000 1.00000
  N1 N 0.33333 0.66667 0.00000 1.00000
  N2 N 0.66838 0.00537 0.00000 1.00000
  N3 N 0.33699 0.33162 0.00000 1.00000
  N4 N 0.99463 0.66301 0.00000 1.00000
  N5 N 0.66667 0.33333 0.00000 1.00000
  N6 N 0.00185 0.32960 0.50000 1.00000
  N7 N 0.32774 0.99815 0.50000 1.00000
  N8 N 0.67040 0.67226 0.50000 1.00000
  N9 N 0.00000 0.00000 0.50000 1.00000
  N10 N 0.66667 0.33333 0.50000 1.00000
  N11 N 0.99463 0.33162 0.00000 1.00000
  N12 N 0.33699 0.00537 0.00000 1.00000
  N13 N 0.66838 0.66301 0.00000 1.00000
  N14 N 0.67040 0.99815 0.50000 1.00000
  N15 N 0.32774 0.32960 0.50000 1.00000
  N16 N 0.00185 0.67226 0.50000 1.00000
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