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C3N4

Alexandria ALEX

Alex-ID: agm005274029 · Space group: I-43d (#220)

Basic Information

Formula
C3N4
Alex-ID
agm005274029
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
80.91
ų
Cell a
4.7192
Å
Cell b
4.7192
Å
Cell c
4.7192
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3N4
C
6.00 · 42.9%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4930
eV/atom
Formation energy
0.4930
eV/atom
Corrected total energy
-112.0606
eV
Raw total energy
-112.0606
eV

Electronic Structure

Indirect band gap
2.9534
eV
Direct band gap
3.6989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_8_spg220

Decomposition

N2 C

Computed at

2023-05-06 14:43:48.271303

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: agm005274029).

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 agm005274029
data_agm005274029
_cell_length_a     4.71921
_cell_length_b     4.71921
_cell_length_c     4.71921
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       80.90721
_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 0.87500 0.25000 0.12500 1.00000
  C2 C 0.12500 0.87500 0.25000 1.00000
  C3 C 0.37500 0.62500 0.75000 1.00000
  C4 C 0.75000 0.37500 0.62500 1.00000
  C5 C 0.25000 0.12500 0.87500 1.00000
  C6 C 0.62500 0.75000 0.37500 1.00000
  N1 N 0.56792 0.56792 0.56792 1.00000
  N2 N 0.00000 0.43208 0.50000 1.00000
  N3 N 0.50000 0.00000 0.43208 1.00000
  N4 N 0.43208 0.50000 0.00000 1.00000
  N5 N 0.50000 0.00000 0.93208 1.00000
  N6 N 0.93208 0.50000 0.00000 1.00000
  N7 N 0.00000 0.93208 0.50000 1.00000
  N8 N 0.06792 0.06792 0.06792 1.00000
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