Hg3(HBr2)2
Alexandria ALEXAlex-ID: agm005691798 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1029_spg2
H2Br HgBr
2023-07-01 08:00:39.320409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691798).
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 agm005691798
data_agm005691798
_cell_length_a 4.28058
_cell_length_b 17.10743
_cell_length_c 14.89403
_cell_angle_alpha 54.55949
_cell_angle_beta 123.26261
_cell_angle_gamma 125.72358
_cell_volume 684.11132
_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
Hg1 Hg 0.04257 0.90551 0.50355 1.00000
Hg2 Hg 0.23493 0.19028 0.26188 1.00000
Hg3 Hg 0.95743 0.09449 0.49645 1.00000
Hg4 Hg 0.76507 0.80972 0.73812 1.00000
Hg5 Hg 0.28848 0.15170 0.88159 1.00000
Hg6 Hg 0.71152 0.84830 0.11841 1.00000
H1 H 0.34956 0.76758 0.44416 1.00000
H2 H 0.84427 0.37056 0.22037 1.00000
H3 H 0.65044 0.23242 0.55584 1.00000
H4 H 0.15573 0.62944 0.77963 1.00000
Br1 Br 0.57415 0.02222 0.83868 1.00000
Br2 Br 0.01954 0.26878 0.91859 1.00000
Br3 Br 0.42585 0.97778 0.16132 1.00000
Br4 Br 0.98046 0.73122 0.08141 1.00000
Br5 Br 0.92885 0.69555 0.41641 1.00000
Br6 Br 0.24986 0.44687 0.21683 1.00000
Br7 Br 0.07115 0.30445 0.58359 1.00000
Br8 Br 0.75014 0.55313 0.78317 1.00000
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