BF
Alexandria ALEXAlex-ID: agm004468024 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2373_spg19
BF3 B
2022-05-29 13:09:13.262125
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004468024).
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 agm004468024
data_agm004468024
_cell_length_a 5.56110
_cell_length_b 5.80663
_cell_length_c 6.74339
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 217.75221
_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 0.37173 0.85232 0.93775 1.00000
B2 B 0.87173 0.64768 0.06225 1.00000
B3 B 0.62827 0.35232 0.56225 1.00000
B4 B 0.12827 0.14768 0.43775 1.00000
B5 B 0.12191 0.67838 0.91270 1.00000
B6 B 0.62191 0.82162 0.08730 1.00000
B7 B 0.87809 0.17838 0.58730 1.00000
B8 B 0.37809 0.32162 0.41270 1.00000
F1 F 0.62617 0.96678 0.24770 1.00000
F2 F 0.12617 0.53322 0.75230 1.00000
F3 F 0.37383 0.46678 0.25230 1.00000
F4 F 0.87383 0.03322 0.74770 1.00000
F5 F 0.37109 0.04882 0.82553 1.00000
F6 F 0.87109 0.45118 0.17447 1.00000
F7 F 0.62891 0.54882 0.67447 1.00000
F8 F 0.12891 0.95118 0.32553 1.00000
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