LiAl2H4Pb2(O2F3)2
Alexandria ALEXAlex-ID: agm005221862 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E4F6_1_spg2
AlH2PbO2F3 AlHO2 H2O Li3AlF6 LiF Pb
2023-05-07 21:21:49.698853
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221862).
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 agm005221862
data_agm005221862
_cell_length_a 4.68688
_cell_length_b 7.22295
_cell_length_c 7.59985
_cell_angle_alpha 114.21836
_cell_angle_beta 93.73817
_cell_angle_gamma 91.01703
_cell_volume 233.85595
_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
Li1 Li 0.50267 0.99763 0.49613 1.00000
Al1 Al 0.95807 0.68936 0.16786 1.00000
Al2 Al 0.04738 0.30577 0.82448 1.00000
H1 H 0.40413 0.48846 0.14056 1.00000
H2 H 0.60140 0.50666 0.85181 1.00000
H3 H 0.36367 0.86973 0.10917 1.00000
H4 H 0.64190 0.12523 0.88308 1.00000
Pb1 Pb 0.03526 0.76960 0.73749 1.00000
Pb2 Pb 0.97049 0.22548 0.25475 1.00000
O1 O 0.20382 0.46370 0.08478 1.00000
O2 O 0.80168 0.53140 0.90765 1.00000
O3 O 0.15581 0.86214 0.07379 1.00000
O4 O 0.84979 0.13287 0.91851 1.00000
F1 F 0.68329 0.88359 0.23074 1.00000
F2 F 0.32224 0.11157 0.76156 1.00000
F3 F 0.73383 0.55495 0.27188 1.00000
F4 F 0.27144 0.44025 0.72042 1.00000
F5 F 0.16976 0.81498 0.39707 1.00000
F6 F 0.83546 0.18035 0.59536 1.00000
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