BrCl5O3
Alexandria ALEXAlex-ID: agm072238752 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1306_spg1
Br2O Cl2O
2024-09-24 21:43:52.448826
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072238752).
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
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# CIF generated by HEAS from Alexandria entry agm072238752
data_agm072238752
_cell_length_a 6.89335
_cell_length_b 7.34411
_cell_length_c 7.49664
_cell_angle_alpha 119.68476
_cell_angle_beta 107.06576
_cell_angle_gamma 93.28076
_cell_volume 305.67743
_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
Br1 Br 0.74858 0.98436 0.06737 1.00000
Cl1 Cl 0.11873 0.55798 0.55132 1.00000
Cl2 Cl 0.34571 0.41363 0.60816 1.00000
Cl3 Cl 0.54605 0.57954 0.28020 1.00000
Cl4 Cl 0.94900 0.20717 0.86167 1.00000
Cl5 Cl 0.90541 0.72007 0.03726 1.00000
O1 O 0.08314 0.44949 0.01438 1.00000
O2 O 0.55620 0.36140 0.11281 1.00000
O3 O 0.74717 0.72636 0.46683 1.00000
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