Hg3As2(SeBr4)2
Alexandria ALEXAlex-ID: agm009256558 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D8_43_spg12
Hg3(SeBr)2 AsBr3
2024-03-03 00:23:43.931569
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009256558).
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 agm009256558
data_agm009256558
_cell_length_a 7.90806
_cell_length_b 7.90806
_cell_length_c 10.98140
_cell_angle_alpha 83.91507
_cell_angle_beta 83.91507
_cell_angle_gamma 60.73964
_cell_volume 594.58528
_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 0.50000 0.00000 0.00000 1.00000
Hg2 Hg 0.00000 0.50000 0.00000 1.00000
Hg3 Hg 0.50000 0.50000 0.00000 1.00000
As1 As 0.97050 0.97050 0.32851 1.00000
As2 As 0.02950 0.02950 0.67149 1.00000
Se1 Se 0.34118 0.34118 0.89217 1.00000
Se2 Se 0.65882 0.65882 0.10783 1.00000
Br1 Br 0.23323 0.76677 0.50000 1.00000
Br2 Br 0.76677 0.23323 0.50000 1.00000
Br3 Br 0.66862 0.14490 0.19346 1.00000
Br4 Br 0.14490 0.66862 0.19346 1.00000
Br5 Br 0.33138 0.85510 0.80654 1.00000
Br6 Br 0.85510 0.33138 0.80654 1.00000
Br7 Br 0.14099 0.14099 0.23663 1.00000
Br8 Br 0.85901 0.85901 0.76337 1.00000
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