KHCl4
Alexandria ALEXAlex-ID: agm005752429 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2432_spg1
KCl3 HCl
2023-07-10 03:23:52.663948
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752429).
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 agm005752429
data_agm005752429
_cell_length_a 6.10268
_cell_length_b 8.79450
_cell_length_c 6.54381
_cell_angle_alpha 57.46320
_cell_angle_beta 89.58047
_cell_angle_gamma 131.88655
_cell_volume 178.95943
_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 0.13000 0.88814 0.36274 1.00000
H1 H 0.34004 0.59011 0.16847 1.00000
Cl1 Cl 0.63449 0.36577 0.38802 1.00000
Cl2 Cl 0.40639 0.66168 0.61618 1.00000
Cl3 Cl 0.09382 0.86631 0.88275 1.00000
Cl4 Cl 0.88409 0.14427 0.08965 1.00000
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