K(ClO3)2
Alexandria ALEXAlex-ID: agm005754941 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1514_spg15
ClO2 KClO4
2023-07-09 04:12:08.124030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754941).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005754941
data_agm005754941
_cell_length_a 7.43460
_cell_length_b 8.14217
_cell_length_c 7.43460
_cell_angle_alpha 67.16618
_cell_angle_beta 75.21507
_cell_angle_gamma 67.16618
_cell_volume 379.36229
_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
K1 K 0.91709 0.75000 0.08291 1.00000
K2 K 0.08291 0.25000 0.91709 1.00000
Cl1 Cl 0.39817 0.77920 0.18133 1.00000
Cl2 Cl 0.81867 0.72080 0.60183 1.00000
Cl3 Cl 0.60183 0.22080 0.81867 1.00000
Cl4 Cl 0.18133 0.27920 0.39817 1.00000
O1 O 0.20457 0.43871 0.43333 1.00000
O2 O 0.56667 0.06129 0.79543 1.00000
O3 O 0.79543 0.56129 0.56667 1.00000
O4 O 0.43333 0.93871 0.20457 1.00000
O5 O 0.09980 0.15959 0.58260 1.00000
O6 O 0.41740 0.34041 0.90020 1.00000
O7 O 0.90020 0.84041 0.41740 1.00000
O8 O 0.58260 0.65959 0.09980 1.00000
O9 O 0.24532 0.85640 0.04633 1.00000
O10 O 0.95367 0.64360 0.75468 1.00000
O11 O 0.75468 0.14360 0.95367 1.00000
O12 O 0.04633 0.35640 0.24532 1.00000
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