K(ClF3)2
Alexandria ALEXAlex-ID: agm005707769 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2276_spg15
KClF4 Cl5F ClF3
2023-07-07 06:20:21.435852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707769).
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 agm005707769
data_agm005707769
_cell_length_a 8.70210
_cell_length_b 8.70210
_cell_length_c 7.82778
_cell_angle_alpha 80.05504
_cell_angle_beta 120.67335
_cell_angle_gamma 134.14391
_cell_volume 349.47752
_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 0.42275 0.17275 0.25000 1.00000
K2 K 0.57725 0.82725 0.75000 1.00000
Cl1 Cl 0.57357 0.26632 0.82732 1.00000
Cl2 Cl 0.93900 0.74625 0.67268 1.00000
Cl3 Cl 0.42643 0.73368 0.17268 1.00000
Cl4 Cl 0.06100 0.25375 0.32732 1.00000
F1 F 0.80091 0.24187 0.07391 1.00000
F2 F 0.66797 0.72700 0.42609 1.00000
F3 F 0.19909 0.75813 0.92609 1.00000
F4 F 0.33203 0.27300 0.57391 1.00000
F5 F 0.54680 0.12658 0.64977 1.00000
F6 F 0.97681 0.89703 0.85023 1.00000
F7 F 0.45320 0.87342 0.35023 1.00000
F8 F 0.02319 0.10297 0.14977 1.00000
F9 F 0.59869 0.40170 0.99858 1.00000
F10 F 0.90312 0.60011 0.50142 1.00000
F11 F 0.40131 0.59830 0.00142 1.00000
F12 F 0.09688 0.39989 0.49858 1.00000
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