Cd3ClF5
Alexandria ALEXAlex-ID: agm003563243 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_191_spg12
CdClF CdF2
2022-03-24 21:10:13.331658
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563243).
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 agm003563243
data_agm003563243
_cell_length_a 6.53545
_cell_length_b 6.53545
_cell_length_c 8.61456
_cell_angle_alpha 71.22060
_cell_angle_beta 71.22060
_cell_angle_gamma 68.22094
_cell_volume 314.79723
_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
Cd1 Cd 0.67049 0.67049 0.83034 1.00000
Cd2 Cd 0.63916 0.63916 0.30843 1.00000
Cd3 Cd 0.00000 0.00000 0.00000 1.00000
Cd4 Cd 0.00000 0.00000 0.50000 1.00000
Cd5 Cd 0.32951 0.32951 0.16966 1.00000
Cd6 Cd 0.36084 0.36084 0.69157 1.00000
Cl1 Cl 0.12457 0.12457 0.68904 1.00000
Cl2 Cl 0.87543 0.87543 0.31096 1.00000
F1 F 0.96437 0.34989 0.31884 1.00000
F2 F 0.31368 0.68632 0.00000 1.00000
F3 F 0.76687 0.76687 0.02690 1.00000
F4 F 0.42209 0.42209 0.37695 1.00000
F5 F 0.57791 0.57791 0.62305 1.00000
F6 F 0.23313 0.23313 0.97310 1.00000
F7 F 0.34989 0.96437 0.31884 1.00000
F8 F 0.68632 0.31368 0.00000 1.00000
F9 F 0.03563 0.65011 0.68116 1.00000
F10 F 0.65011 0.03563 0.68116 1.00000
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