NaPb2F8
Alexandria ALEXAlex-ID: agm005997423 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_28_spg8
NaPbF5 PbF3
2023-10-16 17:32:35.827275
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997423).
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 agm005997423
data_agm005997423
_cell_length_a 4.32253
_cell_length_b 6.67700
_cell_length_c 6.67552
_cell_angle_alpha 116.72086
_cell_angle_beta 92.82144
_cell_angle_gamma 92.81008
_cell_volume 171.33422
_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 0.99996 0.33109 0.66888 1.00000
Pb2 Pb 0.00004 0.66891 0.33110 1.00000
Na1 Na 0.00000 0.00000 1.00000 1.00000
F1 F 0.50003 0.71817 0.28151 1.00000
F2 F 0.49997 0.28183 0.71845 1.00000
F3 F 0.91944 0.65716 0.96522 1.00000
F4 F 0.08097 0.03480 0.34291 1.00000
F5 F 0.24727 0.61070 0.61062 1.00000
F6 F 0.08056 0.34285 0.03477 1.00000
F7 F 0.91904 0.96519 0.65707 1.00000
F8 F 0.75273 0.38930 0.38938 1.00000
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