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CNO

Alexandria ALEX

Alex-ID: agm002016234 · Space group: Pm (#6)

Basic Information

Formula
CNO
Alex-ID
agm002016234
Elements
3
Sites
3
Space group
Pm (#6)
Crystal system
monoclinic
Volume
40.99
ų
Cell a
2.3264
Å
Cell b
4.1222
Å
Cell c
6.1152
Å
α angle
52.40
°
β angle
69.12
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CNO
C
1.00 · 33.3%
O
1.00 · 33.3%
N
1.00 · 33.3%

Energy & Stability

Energy above hull
0.6332
eV/atom
Formation energy
-0.2515
eV/atom
Corrected total energy
-22.8890
eV
Raw total energy
-22.1867
eV

Electronic Structure

Indirect band gap
0.0760
eV
Direct band gap
0.1382
eV
DOS at Fermi level
0.9722
Total magnetisation
1.0066
μB

Additional Information

Prototype ID

ABC_2768_spg6

Decomposition

C N2 CO2

Computed at

2021-09-17 18:21:45

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: agm002016234).

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 agm002016234
data_agm002016234
_cell_length_a     2.32639
_cell_length_b     4.12223
_cell_length_c     6.11524
_cell_angle_alpha  52.40181
_cell_angle_beta   69.11520
_cell_angle_gamma  91.49509
_cell_volume       40.99419
_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 0.69971 0.77943 0.32294 1.00000
  O1 O 0.47711 0.75208 0.55906 1.00000
  N1 N 0.31322 0.77458 0.20162 1.00000
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