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Co2ClO3

Alexandria ALEX

Alex-ID: agm005268340 · Space group: R-3m (#166)

Basic Information

Formula
Co2ClO3
Alex-ID
agm005268340
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.54
ų
Cell a
5.6723
Å
Cell b
5.6723
Å
Cell c
5.6723
Å
α angle
66.66
°
β angle
66.66
°
γ angle
66.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2ClO3
Co
4.00 · 33.3%
Cl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-1.0282
eV/atom
Corrected total energy
-73.0905
eV
Raw total energy
-61.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8545
Total magnetisation
3.9993
μB

Additional Information

Prototype ID

AB2C3_692_spg166

Decomposition

Co3O4 CoCl3 Cl2O

Computed at

2023-05-05 07:26:10.038018

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: agm005268340).

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 agm005268340
data_agm005268340
_cell_length_a     5.67232
_cell_length_b     5.67232
_cell_length_c     5.67232
_cell_angle_alpha  66.66297
_cell_angle_beta   66.66297
_cell_angle_gamma  66.66297
_cell_volume       147.54447
_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 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.78713 0.78713 0.78713 1.00000
  Cl2 Cl 0.21287 0.21287 0.21287 1.00000
  O1 O 0.32878 0.72884 0.72884 1.00000
  O2 O 0.72884 0.72884 0.32878 1.00000
  O3 O 0.72884 0.32878 0.72884 1.00000
  O4 O 0.67122 0.27116 0.27116 1.00000
  O5 O 0.27116 0.27116 0.67122 1.00000
  O6 O 0.27116 0.67122 0.27116 1.00000
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