Pb2BrF4
Alexandria ALEXAlex-ID: agm096207469 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_388_spg6
Br PbF2
2025-04-10 18:04:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096207469).
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 agm096207469
data_agm096207469
_cell_length_a 3.98440
_cell_length_b 5.49512
_cell_length_c 7.22806
_cell_angle_alpha 79.60918
_cell_angle_beta 90.00207
_cell_angle_gamma 90.00625
_cell_volume 155.66147
_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
Pb1 Pb 0.99999 0.82545 0.95328 1.00000
Pb2 Pb 0.50001 0.96436 0.46135 1.00000
Br1 Br 0.00001 0.30865 0.07150 1.00000
F1 F 0.49998 0.73530 0.77960 1.00000
F2 F 0.99998 0.74561 0.42571 1.00000
F3 F 0.00002 0.08377 0.67805 1.00000
F4 F 0.50001 0.83686 0.13049 1.00000
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