BF3
Alexandria ALEXAlex-ID: agm070904553 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_4389_spg4
BF3
2024-08-05 16:32:55.221633
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070904553).
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 agm070904553
data_agm070904553
_cell_length_a 8.57016
_cell_length_b 8.57016
_cell_length_c 8.57016
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 629.45716
_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
B1 B 0.12500 0.12500 0.12500 1.00000
B2 B 0.37500 0.87500 0.62500 1.00000
B3 B 0.87500 0.62500 0.37500 1.00000
B4 B 0.62500 0.37500 0.87500 1.00000
F1 F 0.62500 0.48448 0.76552 1.00000
F2 F 0.87500 0.51552 0.26552 1.00000
F3 F 0.37500 0.98448 0.73448 1.00000
F4 F 0.12500 0.01552 0.23448 1.00000
F5 F 0.76552 0.62500 0.48448 1.00000
F6 F 0.26552 0.87500 0.51552 1.00000
F7 F 0.73448 0.37500 0.98448 1.00000
F8 F 0.23448 0.12500 0.01552 1.00000
F9 F 0.48448 0.76552 0.62500 1.00000
F10 F 0.51552 0.26552 0.87500 1.00000
F11 F 0.98448 0.73448 0.37500 1.00000
F12 F 0.01552 0.23448 0.12500 1.00000
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