HgAsS2Br
Alexandria ALEXAlex-ID: agm005010339 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_31_spg11
Hg3(SBr)2 AsSBr As2S3
2022-08-04 21:13:52.098754
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010339).
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 agm005010339
data_agm005010339
_cell_length_a 5.17447
_cell_length_b 6.87459
_cell_length_c 8.63306
_cell_angle_alpha 93.99272
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 306.35327
_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 0.25000 0.73917 0.99578 1.00000
Hg2 Hg 0.75000 0.26083 0.00422 1.00000
As1 As 0.25000 0.62299 0.40847 1.00000
As2 As 0.75000 0.37701 0.59153 1.00000
S1 S 0.75000 0.65438 0.47017 1.00000
S2 S 0.25000 0.34562 0.52983 1.00000
S3 S 0.75000 0.52483 0.83716 1.00000
S4 S 0.25000 0.47517 0.16284 1.00000
Br1 Br 0.25000 0.00845 0.81359 1.00000
Br2 Br 0.75000 0.99155 0.18641 1.00000
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