K9ClF2
Alexandria ALEXAlex-ID: agm102017705 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_668_spg6
KCl K KF
2025-05-19 13:16:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm102017705).
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
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# CIF generated by HEAS from Alexandria entry agm102017705
data_agm102017705
_cell_length_a 4.40870
_cell_length_b 12.51066
_cell_length_c 12.66229
_cell_angle_alpha 116.82250
_cell_angle_beta 92.00732
_cell_angle_gamma 88.53117
_cell_volume 622.83631
_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 0.39315 0.21582 0.29000 1.00000
K2 K 0.87654 0.89685 0.31704 1.00000
K3 K 0.07585 0.50453 0.95914 1.00000
K4 K 0.88134 0.15068 0.95224 1.00000
K5 K 0.36463 0.84169 0.57112 1.00000
K6 K 0.80150 0.56360 0.30841 1.00000
K7 K 0.40032 0.84895 0.97023 1.00000
K8 K 0.95079 0.52355 0.64519 1.00000
K9 K 0.50248 0.25617 0.67239 1.00000
Cl1 Cl 0.89542 0.03111 0.13227 1.00000
F1 F 0.00109 0.38058 0.73768 1.00000
F2 F 0.85690 0.78646 0.44428 1.00000
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