InH11(BrO3)2
Alexandria ALEXAlex-ID: agm006701092 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_9_spg2
InBr3 In(HO)3 H2O
2024-12-30 09:21:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006701092).
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 agm006701092
data_agm006701092
_cell_length_a 7.85611
_cell_length_b 8.23575
_cell_length_c 8.88404
_cell_angle_alpha 77.13193
_cell_angle_beta 64.33293
_cell_angle_gamma 74.88393
_cell_volume 496.16667
_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
In1 In 0.04642 0.65279 0.82139 1.00000
In2 In 0.95358 0.34721 0.17861 1.00000
H1 H 0.95711 0.69074 0.14933 1.00000
H2 H 0.04289 0.30926 0.85067 1.00000
H3 H 0.18446 0.80071 0.47835 1.00000
H4 H 0.81554 0.19929 0.52165 1.00000
H5 H 0.14719 0.94842 0.58357 1.00000
H6 H 0.85281 0.05158 0.41643 1.00000
H7 H 0.81741 0.50847 0.72616 1.00000
H8 H 0.18259 0.49153 0.27384 1.00000
H9 H 0.84047 0.68113 0.59688 1.00000
H10 H 0.15953 0.31887 0.40312 1.00000
H11 H 0.66041 0.81845 0.00616 1.00000
H12 H 0.33959 0.18155 0.99384 1.00000
H13 H 0.75166 0.96728 0.86799 1.00000
H14 H 0.24834 0.03272 0.13201 1.00000
H15 H 0.27908 0.77351 0.93590 1.00000
H16 H 0.72092 0.22649 0.06410 1.00000
H17 H 0.29433 0.89959 0.76659 1.00000
H18 H 0.70567 0.10041 0.23341 1.00000
H19 H 0.42631 0.47059 0.69984 1.00000
H20 H 0.57369 0.52941 0.30016 1.00000
H21 H 0.31025 0.40002 0.63148 1.00000
H22 H 0.68975 0.59998 0.36852 1.00000
Br1 Br 0.25455 0.16118 0.60631 1.00000
Br2 Br 0.74545 0.83882 0.39369 1.00000
Br3 Br 0.63660 0.25981 0.81242 1.00000
Br4 Br 0.36340 0.74019 0.18758 1.00000
O1 O 0.02465 0.60065 0.07587 1.00000
O2 O 0.97535 0.39935 0.92413 1.00000
O3 O 0.10144 0.84486 0.58729 1.00000
O4 O 0.89856 0.15514 0.41271 1.00000
O5 O 0.89027 0.60122 0.67664 1.00000
O6 O 0.10973 0.39878 0.32336 1.00000
O7 O 0.78379 0.85577 0.92965 1.00000
O8 O 0.21621 0.14423 0.07035 1.00000
O9 O 0.27687 0.78385 0.82414 1.00000
O10 O 0.72313 0.21615 0.17586 1.00000
O11 O 0.32504 0.50740 0.65513 1.00000
O12 O 0.67496 0.49260 0.34487 1.00000
