KClO3
Alexandria ALEXAlex-ID: agm005275841 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_554_spg62
KClO4 KCl
2023-05-08 09:05:35.775716
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005275841).
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 agm005275841
data_agm005275841
_cell_length_a 4.69006
_cell_length_b 5.73721
_cell_length_c 13.80406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 371.43739
_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 0.01296 0.25000 0.64719 1.00000
K2 K 0.98704 0.75000 0.35281 1.00000
K3 K 0.51296 0.75000 0.85281 1.00000
K4 K 0.48704 0.25000 0.14719 1.00000
Cl1 Cl 0.54341 0.75000 0.59154 1.00000
Cl2 Cl 0.95659 0.75000 0.09154 1.00000
Cl3 Cl 0.04341 0.25000 0.90846 1.00000
Cl4 Cl 0.45659 0.25000 0.40846 1.00000
O1 O 0.98868 0.53889 0.15567 1.00000
O2 O 0.51132 0.53889 0.65567 1.00000
O3 O 0.15535 0.25000 0.44577 1.00000
O4 O 0.98868 0.96111 0.15567 1.00000
O5 O 0.84465 0.75000 0.55423 1.00000
O6 O 0.48868 0.03889 0.34433 1.00000
O7 O 0.34465 0.25000 0.94577 1.00000
O8 O 0.01132 0.03889 0.84433 1.00000
O9 O 0.65535 0.75000 0.05423 1.00000
O10 O 0.48868 0.46111 0.34433 1.00000
O11 O 0.51132 0.96111 0.65567 1.00000
O12 O 0.01132 0.46111 0.84433 1.00000
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