Hg4Se2Br3
Alexandria ALEXAlex-ID: agm005657307 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_635_spg15
Hg3(SeBr)2 HgBr
2023-06-28 07:22:19.865448
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657307).
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 agm005657307
data_agm005657307
_cell_length_a 7.95476
_cell_length_b 8.87355
_cell_length_c 8.87355
_cell_angle_alpha 98.21625
_cell_angle_beta 94.54517
_cell_angle_gamma 94.54516
_cell_volume 615.36836
_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 0.51045 0.30715 0.84333 1.00000
Hg2 Hg 0.98955 0.15667 0.69285 1.00000
Hg3 Hg 0.48955 0.69285 0.15667 1.00000
Hg4 Hg 0.01045 0.84333 0.30715 1.00000
Hg5 Hg 0.86661 0.26650 0.26626 1.00000
Hg6 Hg 0.63339 0.73374 0.73350 1.00000
Hg7 Hg 0.13339 0.73350 0.73374 1.00000
Hg8 Hg 0.36661 0.26626 0.26650 1.00000
Se1 Se 0.61765 0.40141 0.14821 1.00000
Se2 Se 0.88235 0.85179 0.59859 1.00000
Se3 Se 0.38235 0.59859 0.85179 1.00000
Se4 Se 0.11765 0.14821 0.40141 1.00000
Br1 Br 0.08614 0.26586 0.98444 1.00000
Br2 Br 0.41386 0.01556 0.73414 1.00000
Br3 Br 0.91386 0.73414 0.01556 1.00000
Br4 Br 0.58614 0.98444 0.26586 1.00000
Br5 Br 0.75000 0.36988 0.63012 1.00000
Br6 Br 0.25000 0.63012 0.36988 1.00000
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