Cs5Cl2OF
Alexandria ALEXAlex-ID: agm005150139 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_210_spg36
Cs6Cl4O Cs2O CsF
2023-01-17 19:09:19.439779
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150139).
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 agm005150139
data_agm005150139
_cell_length_a 4.58147
_cell_length_b 10.29200
_cell_length_c 15.14970
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.86028
_cell_volume 696.42742
_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 0.36277 0.72555 0.99401 1.00000
Cs2 Cs 0.70419 0.40838 0.90285 1.00000
Cs3 Cs 0.50348 0.00696 0.78395 1.00000
Cs4 Cs 0.26623 0.53245 0.65376 1.00000
Cs5 Cs 0.91967 0.83934 0.55517 1.00000
Cs6 Cs 0.63723 0.27445 0.49401 1.00000
Cs7 Cs 0.29581 0.59162 0.40285 1.00000
Cs8 Cs 0.49652 0.99304 0.28395 1.00000
Cs9 Cs 0.73377 0.46755 0.15376 1.00000
Cs10 Cs 0.08033 0.16066 0.05517 1.00000
Cl1 Cl 0.87082 0.74163 0.79886 1.00000
Cl2 Cl 0.09207 0.18414 0.66212 1.00000
Cl3 Cl 0.12918 0.25837 0.29886 1.00000
Cl4 Cl 0.90793 0.81586 0.16212 1.00000
O1 O 0.77501 0.55001 0.52443 1.00000
O2 O 0.22499 0.44999 0.02443 1.00000
F1 F 0.56042 0.12085 0.94882 1.00000
F2 F 0.43958 0.87915 0.44882 1.00000
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