Ce4Cl3F7
Alexandria ALEXAlex-ID: agm005697250 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_8_spg12
Ce2Cl5 Ce CeF3
2023-06-29 17:18:29.294919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697250).
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 agm005697250
data_agm005697250
_cell_length_a 4.06885
_cell_length_b 8.14045
_cell_length_c 8.22051
_cell_angle_alpha 72.66562
_cell_angle_beta 75.67145
_cell_angle_gamma 75.52747
_cell_volume 247.21938
_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
Ce1 Ce 0.66740 0.43466 0.23054 1.00000
Ce2 Ce 0.33260 0.56534 0.76946 1.00000
Ce3 Ce 0.89850 0.90293 0.30006 1.00000
Ce4 Ce 0.10150 0.09707 0.69994 1.00000
Cl1 Cl 0.31573 0.17858 0.18996 1.00000
Cl2 Cl 0.68427 0.82142 0.81004 1.00000
Cl3 Cl 0.00000 0.50000 0.50000 1.00000
F1 F 0.31030 0.85871 0.52069 1.00000
F2 F 0.48957 0.25990 0.76096 1.00000
F3 F 0.82448 0.42940 0.92163 1.00000
F4 F 0.68970 0.14129 0.47931 1.00000
F5 F 0.17552 0.57060 0.07837 1.00000
F6 F 0.00000 0.00000 0.00000 1.00000
F7 F 0.51043 0.74010 0.23904 1.00000
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