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C3N

Alexandria ALEX

Alex-ID: agm005230034 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
C3N
Alex-ID
agm005230034
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
188.55
ų
Cell a
3.7427
Å
Cell b
6.5424
Å
Cell c
7.7003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3N
C
12.00 · 75.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.9185
eV/atom
Formation energy
0.9185
eV/atom
Corrected total energy
-127.7997
eV
Raw total energy
-127.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
4.7873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1571_spg19

Decomposition

N2 C

Computed at

2023-05-07 01:30:46.457626

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: agm005230034).

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 agm005230034
data_agm005230034
_cell_length_a     3.74266
_cell_length_b     6.54243
_cell_length_c     7.70035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.55153
_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 0.26739 0.65447 0.24934 1.00000
  C2 C 0.23261 0.34553 0.74934 1.00000
  C3 C 0.76739 0.84553 0.75066 1.00000
  C4 C 0.73261 0.15447 0.25066 1.00000
  C5 C 0.95342 0.76785 0.24398 1.00000
  C6 C 0.54658 0.23215 0.74398 1.00000
  C7 C 0.45342 0.73215 0.75602 1.00000
  C8 C 0.04658 0.26785 0.25602 1.00000
  C9 C 0.75952 0.94179 0.25196 1.00000
  C10 C 0.74048 0.05821 0.75196 1.00000
  C11 C 0.25952 0.55821 0.74804 1.00000
  C12 C 0.24048 0.44179 0.24804 1.00000
  N1 N 0.58217 0.75455 0.30013 1.00000
  N2 N 0.91783 0.24545 0.80013 1.00000
  N3 N 0.08217 0.74545 0.69987 1.00000
  N4 N 0.41783 0.25455 0.19987 1.00000
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