Pb2Cl3F
Alexandria ALEXAlex-ID: agm003428552 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_914_spg12
PbClF PbCl2
2022-02-13 03:41:34.320789
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003428552).
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 agm003428552
data_agm003428552
_cell_length_a 4.45272
_cell_length_b 8.35579
_cell_length_c 10.69849
_cell_angle_alpha 67.95374
_cell_angle_beta 77.98894
_cell_angle_gamma 74.54715
_cell_volume 352.99396
_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 0.86080 0.45959 0.81881 1.00000
Pb2 Pb 0.13920 0.54041 0.18119 1.00000
Pb3 Pb 0.60529 0.22851 0.56090 1.00000
Pb4 Pb 0.39471 0.77149 0.43910 1.00000
Cl1 Cl 0.05140 0.14267 0.75452 1.00000
Cl2 Cl 0.94860 0.85733 0.24548 1.00000
Cl3 Cl 0.65734 0.68041 0.00490 1.00000
Cl4 Cl 0.34266 0.31959 0.99510 1.00000
Cl5 Cl 0.77982 0.82565 0.61470 1.00000
Cl6 Cl 0.22018 0.17435 0.38530 1.00000
F1 F 0.43458 0.48838 0.64246 1.00000
F2 F 0.56542 0.51162 0.35754 1.00000
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