KPb2F11
Alexandria ALEXAlex-ID: agm005740232 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C11_25_spg72
KF8 KPbF5 PbF4
2023-07-02 03:09:17.669773
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005740232).
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 agm005740232
data_agm005740232
_cell_length_a 8.56646
_cell_length_b 9.25364
_cell_length_c 9.25364
_cell_angle_alpha 68.03151
_cell_angle_beta 62.42757
_cell_angle_gamma 62.42758
_cell_volume 564.33113
_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 0.75000 0.75000 0.75000 1.00000
K2 K 0.25000 0.25000 0.25000 1.00000
Pb1 Pb 0.67446 0.69977 0.30023 1.00000
Pb2 Pb 0.32554 0.30023 0.69977 1.00000
Pb3 Pb 0.82554 0.19977 0.80023 1.00000
Pb4 Pb 0.17446 0.80023 0.19977 1.00000
F1 F 0.64796 0.69971 0.53384 1.00000
F2 F 0.35204 0.30029 0.46616 1.00000
F3 F 0.11849 0.53384 0.69971 1.00000
F4 F 0.85204 0.96616 0.80029 1.00000
F5 F 0.88151 0.46616 0.30029 1.00000
F6 F 0.14796 0.03384 0.19971 1.00000
F7 F 0.38151 0.80029 0.96616 1.00000
F8 F 0.61849 0.19971 0.03384 1.00000
F9 F 0.50000 0.50000 0.50000 1.00000
F10 F 0.00000 0.00000 0.00000 1.00000
F11 F 0.91432 0.80284 0.19716 1.00000
F12 F 0.08568 0.19716 0.80284 1.00000
F13 F 0.58568 0.30284 0.69716 1.00000
F14 F 0.41432 0.69716 0.30284 1.00000
F15 F 0.51289 0.95020 0.29117 1.00000
F16 F 0.48711 0.04980 0.70883 1.00000
F17 F 0.24574 0.29117 0.95020 1.00000
F18 F 0.98711 0.20883 0.54980 1.00000
F19 F 0.75426 0.70883 0.04980 1.00000
F20 F 0.01289 0.79117 0.45020 1.00000
F21 F 0.25426 0.54980 0.20883 1.00000
F22 F 0.74574 0.45020 0.79117 1.00000
