CsClF5
Alexandria ALEXAlex-ID: agm077617348 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_385_spg15
CsClF5
2025-01-09 10:00:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077617348).
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 agm077617348
data_agm077617348
_cell_length_a 6.23404
_cell_length_b 5.86334
_cell_length_c 9.49313
_cell_angle_alpha 78.84593
_cell_angle_beta 109.15662
_cell_angle_gamma 122.07348
_cell_volume 277.67108
_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
Cs1 Cs 0.75803 0.74699 0.26824 1.00000
Cs2 Cs 0.24197 0.25301 0.73176 1.00000
Cl1 Cl 0.50000 0.00000 0.50000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
F1 F 0.13454 0.27882 0.07294 1.00000
F2 F 0.86546 0.72118 0.92706 1.00000
F3 F 0.78045 0.21814 0.42118 1.00000
F4 F 0.21955 0.78186 0.57882 1.00000
F5 F 0.63967 0.78065 0.57954 1.00000
F6 F 0.36033 0.21935 0.42046 1.00000
F7 F 0.28048 0.72292 0.92558 1.00000
F8 F 0.71952 0.27708 0.07442 1.00000
F9 F 0.82083 0.31679 0.82611 1.00000
F10 F 0.17917 0.68321 0.17389 1.00000
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