K2PbF6
Alexandria ALEXAlex-ID: agm003485641 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1092_spg14
K2PbF6
2022-02-24 16:16:52.382632
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003485641).
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 agm003485641
data_agm003485641
_cell_length_a 6.26214
_cell_length_b 7.91587
_cell_length_c 7.39882
_cell_angle_alpha 90.00000
_cell_angle_beta 110.95393
_cell_angle_gamma 90.00000
_cell_volume 342.50704
_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
K1 K 0.86152 0.45283 0.68772 1.00000
K2 K 0.63848 0.95283 0.81228 1.00000
K3 K 0.36152 0.04717 0.18772 1.00000
K4 K 0.13848 0.54717 0.31228 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
Pb2 Pb 0.00000 0.00000 0.50000 1.00000
F1 F 0.79935 0.96741 0.20490 1.00000
F2 F 0.85154 0.78641 0.57587 1.00000
F3 F 0.76845 0.63984 0.96151 1.00000
F4 F 0.73155 0.13984 0.53849 1.00000
F5 F 0.64846 0.28641 0.92413 1.00000
F6 F 0.70065 0.46741 0.29510 1.00000
F7 F 0.20065 0.03259 0.79510 1.00000
F8 F 0.14846 0.21359 0.42413 1.00000
F9 F 0.23155 0.36016 0.03849 1.00000
F10 F 0.26845 0.86016 0.46151 1.00000
F11 F 0.35154 0.71359 0.07587 1.00000
F12 F 0.29935 0.53259 0.70490 1.00000
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