Pb4Cl6F
Alexandria ALEXAlex-ID: agm006044564 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_278_spg186
PbClF PbCl2 Pb
2023-10-04 05:54:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006044564).
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 agm006044564
data_agm006044564
_cell_length_a 7.40549
_cell_length_b 9.75277
_cell_length_c 9.75276
_cell_angle_alpha 120.00002
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 610.01424
_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 0.38218 0.33333 0.66667 1.00000
Pb2 Pb 0.88218 0.66667 0.33333 1.00000
Pb3 Pb 0.85616 0.62221 0.81110 1.00000
Pb4 Pb 0.85616 0.18890 0.37779 1.00000
Pb5 Pb 0.85616 0.18890 0.81110 1.00000
Pb6 Pb 0.35616 0.37779 0.18890 1.00000
Pb7 Pb 0.35616 0.81110 0.62221 1.00000
Pb8 Pb 0.35616 0.81110 0.18890 1.00000
Cl1 Cl 0.46612 0.72341 0.86170 1.00000
Cl2 Cl 0.46612 0.13830 0.27659 1.00000
Cl3 Cl 0.46612 0.13830 0.86170 1.00000
Cl4 Cl 0.96612 0.27659 0.13830 1.00000
Cl5 Cl 0.96612 0.86170 0.72341 1.00000
Cl6 Cl 0.96612 0.86170 0.13830 1.00000
Cl7 Cl 0.63193 0.92421 0.46211 1.00000
Cl8 Cl 0.63193 0.53789 0.07579 1.00000
Cl9 Cl 0.63193 0.53789 0.46211 1.00000
Cl10 Cl 0.13193 0.07579 0.53789 1.00000
Cl11 Cl 0.13193 0.46211 0.92421 1.00000
Cl12 Cl 0.13193 0.46211 0.53789 1.00000
F1 F 0.74751 0.33333 0.66667 1.00000
F2 F 0.24751 0.66667 0.33333 1.00000
