BF3
Alexandria ALEXAlex-ID: agm071220128 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_338_spg14
BF3
2024-09-14 15:29:09.718049
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071220128).
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 agm071220128
data_agm071220128
_cell_length_a 7.44281
_cell_length_b 7.56796
_cell_length_c 9.13249
_cell_angle_alpha 99.25197
_cell_angle_beta 90.23129
_cell_angle_gamma 99.44509
_cell_volume 500.58546
_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 0.47388 0.74419 0.40683 1.00000
B2 B 0.97809 0.27195 0.09542 1.00000
B3 B 0.01793 0.22145 0.59146 1.00000
B4 B 0.53271 0.76625 0.90851 1.00000
B5 B 0.07450 0.72936 0.67140 1.00000
B6 B 0.57645 0.24582 0.82694 1.00000
B7 B 0.92698 0.76688 0.18055 1.00000
B8 B 0.41914 0.25383 0.31886 1.00000
F1 F 0.14274 0.71919 0.53592 1.00000
F2 F 0.39856 0.19141 0.80902 1.00000
F3 F 0.34984 0.26874 0.45384 1.00000
F4 F 0.10488 0.81894 0.20097 1.00000
F5 F 0.30693 0.20651 0.19994 1.00000
F6 F 0.68176 0.24777 0.70939 1.00000
F7 F 0.81815 0.77371 0.29610 1.00000
F8 F 0.18741 0.77997 0.78974 1.00000
F9 F 0.85433 0.70796 0.04427 1.00000
F10 F 0.65229 0.29906 0.96275 1.00000
F11 F 0.89669 0.69160 0.68768 1.00000
F12 F 0.59749 0.28428 0.30345 1.00000
F13 F 0.46757 0.91173 0.38342 1.00000
F14 F 0.90256 0.10845 0.12141 1.00000
F15 F 0.51491 0.59643 0.83744 1.00000
F16 F 0.08422 0.38440 0.66787 1.00000
F17 F 0.46953 0.80176 0.04349 1.00000
F18 F 0.05622 0.29028 0.96756 1.00000
F19 F 0.03073 0.07363 0.64971 1.00000
F20 F 0.40851 0.60250 0.30325 1.00000
F21 F 0.94054 0.20588 0.45826 1.00000
F22 F 0.97453 0.41753 0.19825 1.00000
F23 F 0.54476 0.71641 0.53271 1.00000
F24 F 0.61506 0.90210 0.84355 1.00000
