Ce2Cl3O
Alexandria ALEXAlex-ID: agm005753820 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_82_spg12
Ce2Cl3O
2023-08-24 05:20:03.502902
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753820).
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 agm005753820
data_agm005753820
_cell_length_a 4.09394
_cell_length_b 8.24408
_cell_length_c 10.01384
_cell_angle_alpha 70.76321
_cell_angle_beta 78.20479
_cell_angle_gamma 75.62329
_cell_volume 306.32104
_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 0.86605 0.48002 0.78789 1.00000
Ce2 Ce 0.13395 0.51998 0.21211 1.00000
Ce3 Ce 0.58874 0.27343 0.54909 1.00000
Ce4 Ce 0.41126 0.72657 0.45091 1.00000
Cl1 Cl 0.05114 0.13671 0.76101 1.00000
Cl2 Cl 0.94886 0.86329 0.23899 1.00000
Cl3 Cl 0.66248 0.68345 0.99159 1.00000
Cl4 Cl 0.33752 0.31655 0.00841 1.00000
Cl5 Cl 0.76946 0.84483 0.61626 1.00000
Cl6 Cl 0.23054 0.15517 0.38374 1.00000
O1 O 0.41762 0.49776 0.66700 1.00000
O2 O 0.58238 0.50224 0.33300 1.00000
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