Pb3ClF5
Alexandria ALEXAlex-ID: agm012632415 · Space group: P4_2/mnm (#136)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_504_spg14
PbClF PbF2
2025-03-11 06:19:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012632415).
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 agm012632415
data_agm012632415
_cell_length_a 4.13887
_cell_length_b 13.10522
_cell_length_c 13.68197
_cell_angle_alpha 90.00000
_cell_angle_beta 107.60230
_cell_angle_gamma 90.00000
_cell_volume 707.37459
_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 0.62126 0.34865 0.12152 1.00000
Pb2 Pb 0.37874 0.65135 0.87848 1.00000
Pb3 Pb 0.37874 0.84865 0.37848 1.00000
Pb4 Pb 0.62126 0.15135 0.62152 1.00000
Pb5 Pb 0.15312 0.62178 0.15324 1.00000
Pb6 Pb 0.84688 0.37822 0.84676 1.00000
Pb7 Pb 0.84688 0.12178 0.34676 1.00000
Pb8 Pb 0.15312 0.87822 0.65324 1.00000
Pb9 Pb 0.60022 0.89904 0.09984 1.00000
Pb10 Pb 0.39978 0.10096 0.90016 1.00000
Pb11 Pb 0.39978 0.39904 0.40016 1.00000
Pb12 Pb 0.60022 0.60096 0.59984 1.00000
Cl1 Cl 0.89067 0.60924 0.39160 1.00000
Cl2 Cl 0.10933 0.39076 0.60840 1.00000
Cl3 Cl 0.10933 0.10924 0.10840 1.00000
Cl4 Cl 0.89067 0.89076 0.89160 1.00000
F1 F 0.97824 0.88290 0.47816 1.00000
F2 F 0.02176 0.11710 0.52184 1.00000
F3 F 0.02176 0.38290 0.02184 1.00000
F4 F 0.97824 0.61710 0.97816 1.00000
F5 F 0.58217 0.72213 0.08216 1.00000
F6 F 0.41783 0.27787 0.91784 1.00000
F7 F 0.41783 0.22213 0.41784 1.00000
F8 F 0.58217 0.77787 0.58216 1.00000
F9 F 0.77816 0.91908 0.27788 1.00000
F10 F 0.22184 0.08092 0.72212 1.00000
F11 F 0.22184 0.41908 0.22212 1.00000
F12 F 0.77816 0.58092 0.77788 1.00000
F13 F 0.17102 0.82957 0.17080 1.00000
F14 F 0.82898 0.17043 0.82920 1.00000
F15 F 0.82898 0.32957 0.32920 1.00000
F16 F 0.17102 0.67043 0.67080 1.00000
F17 F 0.61746 0.52289 0.11770 1.00000
F18 F 0.38254 0.47711 0.88230 1.00000
F19 F 0.38254 0.02289 0.38230 1.00000
F20 F 0.61746 0.97711 0.61770 1.00000
