H3BrF8
Alexandria ALEXAlex-ID: agm005963761 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_240_spg186
BrF5 HF
2023-07-12 12:46:30.287960
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963761).
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 agm005963761
data_agm005963761
_cell_length_a 5.92180
_cell_length_b 5.92180
_cell_length_c 8.63073
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 262.11084
_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
H1 H 0.81761 0.90881 0.73756 1.00000
H2 H 0.09119 0.18239 0.73756 1.00000
H3 H 0.09119 0.90881 0.73756 1.00000
H4 H 0.18239 0.09119 0.23756 1.00000
H5 H 0.90881 0.81761 0.23756 1.00000
H6 H 0.90881 0.09119 0.23756 1.00000
Br1 Br 0.33333 0.66667 0.02623 1.00000
Br2 Br 0.66667 0.33333 0.52623 1.00000
F1 F 0.98360 0.49180 0.00759 1.00000
F2 F 0.50820 0.01640 0.00759 1.00000
F3 F 0.50820 0.49180 0.00759 1.00000
F4 F 0.01640 0.50820 0.50759 1.00000
F5 F 0.49180 0.98360 0.50759 1.00000
F6 F 0.49180 0.50820 0.50759 1.00000
F7 F 0.25916 0.12958 0.73885 1.00000
F8 F 0.87042 0.74084 0.73885 1.00000
F9 F 0.87042 0.12958 0.73885 1.00000
F10 F 0.74084 0.87042 0.23885 1.00000
F11 F 0.12958 0.25916 0.23885 1.00000
F12 F 0.12958 0.87042 0.23885 1.00000
F13 F 0.33333 0.66667 0.80742 1.00000
F14 F 0.66667 0.33333 0.30742 1.00000
F15 F 0.00000 0.00000 0.98738 1.00000
F16 F 0.00000 0.00000 0.48738 1.00000
