BH2F
Alexandria ALEXAlex-ID: agm070956402 · Space group: P4_32_12 (#96)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_11062_spg212
B2H5 H9F BF3
2024-09-13 17:42:56.425576
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070956402).
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 agm070956402
data_agm070956402
_cell_length_a 4.98271
_cell_length_b 4.98271
_cell_length_c 8.10753
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 201.28926
_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 0.94049 0.05951 0.75000 1.00000
B2 B 0.05951 0.94049 0.25000 1.00000
B3 B 0.44049 0.44049 0.50000 1.00000
B4 B 0.55951 0.55951 0.00000 1.00000
H1 H 0.13031 0.09532 0.83769 1.00000
H2 H 0.86969 0.90468 0.33769 1.00000
H3 H 0.63031 0.40468 0.41231 1.00000
H4 H 0.36969 0.59532 0.91231 1.00000
H5 H 0.09532 0.13031 0.16231 1.00000
H6 H 0.90468 0.86969 0.66231 1.00000
H7 H 0.40468 0.63031 0.58769 1.00000
H8 H 0.59532 0.36969 0.08769 1.00000
F1 F 0.25125 0.74875 0.25000 1.00000
F2 F 0.74875 0.25125 0.75000 1.00000
F3 F 0.75125 0.75125 0.00000 1.00000
F4 F 0.24875 0.24875 0.50000 1.00000
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