BiOF
Alexandria ALEXAlex-ID: agm005259667 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_66_spg62
BiOF
2023-05-06 00:44:38.117984
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259667).
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 agm005259667
data_agm005259667
_cell_length_a 4.03660
_cell_length_b 5.97666
_cell_length_c 8.24300
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 198.86551
_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
Bi1 Bi 0.25000 0.29164 0.10385 1.00000
Bi2 Bi 0.75000 0.79164 0.39615 1.00000
Bi3 Bi 0.25000 0.20836 0.60385 1.00000
Bi4 Bi 0.75000 0.70836 0.89615 1.00000
O1 O 0.75000 0.47180 0.10516 1.00000
O2 O 0.25000 0.97180 0.39484 1.00000
O3 O 0.75000 0.02820 0.60516 1.00000
O4 O 0.25000 0.52820 0.89484 1.00000
F1 F 0.75000 0.96410 0.13333 1.00000
F2 F 0.25000 0.46410 0.36667 1.00000
F3 F 0.75000 0.53590 0.63333 1.00000
F4 F 0.25000 0.03590 0.86667 1.00000
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