Bi2ClF2
Alexandria ALEXAlex-ID: agm003395451 · Space group: I4_1md (#109)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1593_spg109
BiCl3 Bi BiF3
2022-02-19 16:17:09.997412
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003395451).
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
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# CIF generated by HEAS from Alexandria entry agm003395451
data_agm003395451
_cell_length_a 7.49587
_cell_length_b 7.49587
_cell_length_c 7.00457
_cell_angle_alpha 122.34869
_cell_angle_beta 122.34869
_cell_angle_gamma 90.00000
_cell_volume 257.30165
_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 0.39364 0.63064 0.78728 1.00000
Bi2 Bi 0.40664 0.14364 0.28728 1.00000
Bi3 Bi 0.88064 0.14364 0.28728 1.00000
Bi4 Bi 0.39364 0.15664 0.78728 1.00000
Cl1 Cl 0.93740 0.93740 0.87480 1.00000
Cl2 Cl 0.18740 0.68740 0.37480 1.00000
F1 F 0.72798 0.05226 0.45597 1.00000
F2 F 0.65371 0.47798 0.95597 1.00000
F3 F 0.30226 0.47798 0.95597 1.00000
F4 F 0.72798 0.40371 0.45597 1.00000
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