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CoCN2

Alexandria ALEX

Alex-ID: agm002140232 · Space group: Fdd2 (#43)

Basic Information

Formula
CoCN2
Alex-ID
agm002140232
Elements
3
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
160.69
ų
Cell a
5.7121
Å
Cell b
6.3286
Å
Cell c
5.7420
Å
α angle
77.03
°
β angle
60.17
°
γ angle
63.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCN2
C
4.00 · 25.0%
Co
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
0.1858
eV/atom
Corrected total energy
-126.0383
eV
Raw total energy
-126.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
6.4350
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_736_spg43

Decomposition

N2 C CoN

Computed at

2023-03-24 19:28:20.305418

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: agm002140232).

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 agm002140232
data_agm002140232
_cell_length_a     5.71214
_cell_length_b     6.32861
_cell_length_c     5.74204
_cell_angle_alpha  77.02813
_cell_angle_beta   60.17209
_cell_angle_gamma  63.17319
_cell_volume       160.69457
_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 0.42753 0.70986 0.18283 1.00000
  C2 C 0.88739 0.79014 0.68283 1.00000
  C3 C 0.32021 0.29014 0.81717 1.00000
  C4 C 0.36035 0.20986 0.31717 1.00000
  Co1 Co 0.87371 0.18748 0.80846 1.00000
  Co2 Co 0.81120 0.31252 0.30846 1.00000
  Co3 Co 0.43217 0.68748 0.69154 1.00000
  Co4 Co 0.86965 0.81252 0.19154 1.00000
  N1 N 0.10087 0.24077 0.43211 1.00000
  N2 N 0.54861 0.33092 0.70614 1.00000
  N3 N 0.77375 0.75923 0.56789 1.00000
  N4 N 0.58567 0.66908 0.29386 1.00000
  N5 N 0.62953 0.16908 0.20614 1.00000
  N6 N 0.28298 0.74077 0.06789 1.00000
  N7 N 0.09164 0.25923 0.93211 1.00000
  N8 N 0.00475 0.83092 0.79386 1.00000
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