HgS2Br
Alexandria ALEXAlex-ID: agm005696074 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8522_spg5
Hg3(SBr)2 HgS9 HgBr2
2023-07-13 15:37:06.794405
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696074).
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 agm005696074
data_agm005696074
_cell_length_a 5.47243
_cell_length_b 4.43142
_cell_length_c 7.57818
_cell_angle_alpha 88.45147
_cell_angle_beta 103.18148
_cell_angle_gamma 47.93159
_cell_volume 128.65457
_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 0.91524 0.41134 0.73525 1.00000
S1 S 0.12220 0.33462 0.35743 1.00000
S2 S 0.61018 0.03298 0.48544 1.00000
Br1 Br 0.38113 0.65233 0.93289 1.00000
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