BaSrB5H2BrO10
Alexandria ALEXAlex-ID: agm006339028 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5F10_0_spg1
Ba2B5BrO9 Sr2B5BrO9 H2O
2024-04-21 23:27:32.329640
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339028).
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 agm006339028
data_agm006339028
_cell_length_a 6.67028
_cell_length_b 6.72226
_cell_length_c 6.84599
_cell_angle_alpha 74.64521
_cell_angle_beta 61.47448
_cell_angle_gamma 60.82216
_cell_volume 235.27755
_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 0.42889 0.26929 0.17877 1.00000
Sr1 Sr 0.28581 0.72539 0.64637 1.00000
B1 B 0.71961 0.82295 0.61976 1.00000
B2 B 0.95791 0.36925 0.66462 1.00000
B3 B 0.82825 0.15834 0.49892 1.00000
B4 B 0.36729 0.22036 0.70836 1.00000
B5 B 0.97975 0.23506 0.04365 1.00000
H1 H 0.35133 0.76968 0.05218 1.00000
H2 H 0.06274 0.83586 0.16834 1.00000
Br1 Br 0.65354 0.73720 0.15189 1.00000
O1 O 0.47607 0.98220 0.64130 1.00000
O2 O 0.22071 0.73440 0.05619 1.00000
O3 O 0.75684 0.59972 0.64989 1.00000
O4 O 0.87350 0.27110 0.89795 1.00000
O5 O 0.19513 0.38487 0.60360 1.00000
O6 O 0.00648 0.21391 0.51151 1.00000
O7 O 0.84995 0.17990 0.26225 1.00000
O8 O 0.89911 0.90165 0.56061 1.00000
O9 O 0.56553 0.29017 0.64999 1.00000
O10 O 0.21657 0.22862 0.95819 1.00000
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