MgH8(BrO5)2
Alexandria ALEXAlex-ID: agm006709671 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8D10_3_spg14
MgH12(BrO6)2 Mg(BrO3)2
2024-10-26 23:29:29.972633
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006709671).
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 agm006709671
data_agm006709671
_cell_length_a 6.86567
_cell_length_b 8.32386
_cell_length_c 8.74000
_cell_angle_alpha 79.08405
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 490.44383
_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
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
H1 H 0.22118 0.26934 0.43512 1.00000
H2 H 0.72118 0.73066 0.06488 1.00000
H3 H 0.77882 0.73066 0.56488 1.00000
H4 H 0.27882 0.26934 0.93512 1.00000
H5 H 0.10778 0.26239 0.27612 1.00000
H6 H 0.60778 0.73761 0.22388 1.00000
H7 H 0.00372 0.15800 0.73567 1.00000
H8 H 0.50372 0.84200 0.76433 1.00000
H9 H 0.99628 0.84200 0.26433 1.00000
H10 H 0.49628 0.15800 0.23567 1.00000
H11 H 0.12068 0.99460 0.80239 1.00000
H12 H 0.62068 0.00540 0.69761 1.00000
H13 H 0.87932 0.00540 0.19761 1.00000
H14 H 0.37932 0.99460 0.30239 1.00000
H15 H 0.89222 0.73761 0.72388 1.00000
H16 H 0.39222 0.26239 0.77612 1.00000
Br1 Br 0.34822 0.68733 0.53003 1.00000
Br2 Br 0.84822 0.31267 0.96997 1.00000
Br3 Br 0.65178 0.31267 0.46997 1.00000
Br4 Br 0.15178 0.68733 0.03003 1.00000
O1 O 0.71837 0.11182 0.52597 1.00000
O2 O 0.78163 0.11182 0.02597 1.00000
O3 O 0.39807 0.22965 0.89040 1.00000
O4 O 0.89807 0.77035 0.60960 1.00000
O5 O 0.60193 0.77035 0.10960 1.00000
O6 O 0.10193 0.22965 0.39040 1.00000
O7 O 0.42489 0.06566 0.20486 1.00000
O8 O 0.92489 0.93434 0.29514 1.00000
O9 O 0.57511 0.93434 0.79514 1.00000
O10 O 0.07511 0.06566 0.70486 1.00000
O11 O 0.38736 0.66504 0.72170 1.00000
O12 O 0.88736 0.33496 0.77830 1.00000
O13 O 0.61264 0.33496 0.27830 1.00000
O14 O 0.11264 0.66504 0.22170 1.00000
O15 O 0.42909 0.31677 0.55148 1.00000
O16 O 0.92909 0.68323 0.94852 1.00000
O17 O 0.57091 0.68323 0.44852 1.00000
O18 O 0.07091 0.31677 0.05148 1.00000
O19 O 0.28163 0.88818 0.47403 1.00000
O20 O 0.21837 0.88818 0.97403 1.00000
