H2Br2O7
Alexandria ALEXAlex-ID: agm006340705 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_1727_spg1
Br2O BrO4 H2O
2024-07-09 17:10:08.572692
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006340705).
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 agm006340705
data_agm006340705
_cell_length_a 6.49876
_cell_length_b 5.43015
_cell_length_c 6.34175
_cell_angle_alpha 96.30110
_cell_angle_beta 124.55334
_cell_angle_gamma 92.11122
_cell_volume 181.85740
_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
H1 H 0.81540 0.48531 0.00208 1.00000
H2 H 0.07656 0.66036 0.22471 1.00000
Br1 Br 0.43265 0.09099 0.56636 1.00000
Br2 Br 0.71165 0.83479 0.26474 1.00000
O1 O 0.56458 0.17281 0.41626 1.00000
O2 O 0.87808 0.72793 0.53774 1.00000
O3 O 0.37811 0.78506 0.52059 1.00000
O4 O 0.17113 0.21883 0.44896 1.00000
O5 O 0.89883 0.66113 0.07485 1.00000
O6 O 0.43853 0.67017 0.06203 1.00000
O7 O 0.63449 0.19261 0.88168 1.00000
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