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CoN6(ClO)2

Alexandria ALEX

Alex-ID: agm005282089 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CoN6(ClO)2
Alex-ID
agm005282089
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
422.29
ų
Cell a
6.8544
Å
Cell b
6.8544
Å
Cell c
9.0280
Å
α angle
88.43
°
β angle
88.43
°
γ angle
94.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoN6(ClO)2
Co
2.00 · 9.1%
N
12.00 · 54.5%
Cl
4.00 · 18.2%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
0.9327
eV/atom
Formation energy
0.3189
eV/atom
Corrected total energy
-127.5099
eV
Raw total energy
-120.9527
eV

Electronic Structure

Indirect band gap
0.3458
eV
Direct band gap
0.3559
eV
DOS at Fermi level
3.2481
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D6_158_spg15

Decomposition

N2Cl N2O Co3O4 N2

Computed at

2023-05-09 04:22:11.101698

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: agm005282089).

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 agm005282089
data_agm005282089
_cell_length_a     6.85435
_cell_length_b     6.85435
_cell_length_c     9.02800
_cell_angle_alpha  88.43414
_cell_angle_beta   88.43414
_cell_angle_gamma  94.84622
_cell_volume       422.29348
_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
  Co1 Co 0.02043 0.97957 0.25000 1.00000
  Co2 Co 0.97957 0.02043 0.75000 1.00000
  N1 N 0.71864 0.28136 0.25000 1.00000
  N2 N 0.28136 0.71864 0.75000 1.00000
  N3 N 0.84923 0.15077 0.25000 1.00000
  N4 N 0.15077 0.84923 0.75000 1.00000
  N5 N 0.26638 0.60767 0.30476 1.00000
  N6 N 0.39233 0.73362 0.19524 1.00000
  N7 N 0.73362 0.39233 0.69524 1.00000
  N8 N 0.60767 0.26638 0.80476 1.00000
  N9 N 0.18028 0.71577 0.18556 1.00000
  N10 N 0.28423 0.81972 0.31444 1.00000
  N11 N 0.81972 0.28423 0.81444 1.00000
  N12 N 0.71577 0.18028 0.68556 1.00000
  Cl1 Cl 0.84747 0.78737 0.40501 1.00000
  Cl2 Cl 0.21263 0.15253 0.09499 1.00000
  Cl3 Cl 0.15253 0.21263 0.59499 1.00000
  Cl4 Cl 0.78737 0.84747 0.90501 1.00000
  O1 O 0.59357 0.26882 0.35354 1.00000
  O2 O 0.73118 0.40643 0.14646 1.00000
  O3 O 0.40643 0.73118 0.64646 1.00000
  O4 O 0.26882 0.59357 0.85354 1.00000
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