YH11(BrO3)2
Alexandria ALEXAlex-ID: agm006700527 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_8_spg2
YH13Br2O7 YH12(BrO2)3 YH2BrO2
2024-10-26 20:27:16.886156
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006700527).
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 agm006700527
data_agm006700527
_cell_length_a 7.76954
_cell_length_b 8.61231
_cell_length_c 8.88749
_cell_angle_alpha 94.94313
_cell_angle_beta 115.04241
_cell_angle_gamma 101.85987
_cell_volume 517.13608
_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
Y1 Y 0.12764 0.16783 0.68204 1.00000
Y2 Y 0.87236 0.83217 0.31796 1.00000
H1 H 0.94177 0.17460 0.32055 1.00000
H2 H 0.05823 0.82540 0.67945 1.00000
H3 H 0.91350 0.15470 0.89933 1.00000
H4 H 0.08650 0.84530 0.10067 1.00000
H5 H 0.83150 0.97845 0.78404 1.00000
H6 H 0.16850 0.02155 0.21596 1.00000
H7 H 0.55265 0.16184 0.90851 1.00000
H8 H 0.44735 0.83816 0.09149 1.00000
H9 H 0.43665 0.98542 0.79563 1.00000
H10 H 0.56335 0.01458 0.20437 1.00000
H11 H 0.40445 0.47057 0.65135 1.00000
H12 H 0.59555 0.52943 0.34865 1.00000
H13 H 0.38151 0.31972 0.52271 1.00000
H14 H 0.61849 0.68028 0.47729 1.00000
H15 H 0.80235 0.33378 0.53051 1.00000
H16 H 0.19765 0.66622 0.46949 1.00000
H17 H 0.96499 0.46154 0.69817 1.00000
H18 H 0.03501 0.53846 0.30183 1.00000
H19 H 0.34183 0.33024 0.05357 1.00000
H20 H 0.65817 0.66976 0.94643 1.00000
H21 H 0.25720 0.46521 0.95561 1.00000
H22 H 0.74280 0.53479 0.04439 1.00000
Br1 Br 0.13758 0.68785 0.91554 1.00000
Br2 Br 0.86242 0.31215 0.08446 1.00000
Br3 Br 0.52940 0.75334 0.68721 1.00000
Br4 Br 0.47060 0.24666 0.31279 1.00000
O1 O 0.96578 0.10119 0.40136 1.00000
O2 O 0.03422 0.89881 0.59864 1.00000
O3 O 0.93333 0.08159 0.81886 1.00000
O4 O 0.06667 0.91841 0.18114 1.00000
O5 O 0.41932 0.09022 0.83082 1.00000
O6 O 0.58068 0.90978 0.16918 1.00000
O7 O 0.35104 0.35200 0.61635 1.00000
O8 O 0.64896 0.64800 0.38365 1.00000
O9 O 0.93814 0.35926 0.62241 1.00000
O10 O 0.06186 0.64074 0.37759 1.00000
O11 O 0.28827 0.36045 0.94100 1.00000
O12 O 0.71173 0.63955 0.05900 1.00000
