Ba(BrO)2
Alexandria ALEXAlex-ID: agm005506935 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2187_spg15
Ba(BrO3)2 BaBr2
2023-03-20 12:54:03.345102
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506935).
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 agm005506935
data_agm005506935
_cell_length_a 5.66105
_cell_length_b 5.66105
_cell_length_c 11.35742
_cell_angle_alpha 65.12317
_cell_angle_beta 65.12317
_cell_angle_gamma 65.34992
_cell_volume 286.53441
_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
Ba1 Ba 0.27016 0.72984 0.75000 1.00000
Ba2 Ba 0.72984 0.27016 0.25000 1.00000
Br1 Br 0.84939 0.31723 0.83592 1.00000
Br2 Br 0.68277 0.15061 0.66408 1.00000
Br3 Br 0.15061 0.68277 0.16408 1.00000
Br4 Br 0.31723 0.84939 0.33592 1.00000
O1 O 0.88987 0.54739 0.97839 1.00000
O2 O 0.45261 0.11013 0.52161 1.00000
O3 O 0.11013 0.45261 0.02161 1.00000
O4 O 0.54739 0.88987 0.47839 1.00000
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