Hg2BrF3
Alexandria ALEXAlex-ID: agm005691587 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1644_spg12
Hg2Br3F HgF2
2023-08-17 21:05:09.629558
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691587).
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 agm005691587
data_agm005691587
_cell_length_a 4.21968
_cell_length_b 6.93337
_cell_length_c 9.55196
_cell_angle_alpha 116.34384
_cell_angle_beta 78.42795
_cell_angle_gamma 107.12258
_cell_volume 238.53557
_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 0.35491 0.98504 0.77931 1.00000
Hg2 Hg 0.64509 0.01496 0.22069 1.00000
Hg3 Hg 0.88007 0.66514 0.39465 1.00000
Hg4 Hg 0.11993 0.33486 0.60535 1.00000
Br1 Br 0.15350 0.70330 0.89367 1.00000
Br2 Br 0.84650 0.29670 0.10633 1.00000
F1 F 0.31198 0.65026 0.52030 1.00000
F2 F 0.91334 0.97857 0.64192 1.00000
F3 F 0.51227 0.29136 0.75644 1.00000
F4 F 0.48773 0.70864 0.24356 1.00000
F5 F 0.08666 0.02143 0.35808 1.00000
F6 F 0.68802 0.34974 0.47970 1.00000
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