Ca2PbF8
Alexandria ALEXAlex-ID: agm002149205 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_17_spg12
CaPbF6 CaF2
2018-06-12 20:26:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002149205).
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
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# CIF generated by HEAS from Alexandria entry agm002149205
data_agm002149205
_cell_length_a 4.36871
_cell_length_b 6.06576
_cell_length_c 7.18238
_cell_angle_alpha 63.78343
_cell_angle_beta 68.78309
_cell_angle_gamma 99.16395
_cell_volume 147.13155
_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 0.85210 0.02776 0.01224 1.00000
Ca1 Ca 0.47809 0.29883 0.37556 1.00000
Ca2 Ca 0.54303 0.68598 0.69782 1.00000
F1 F 0.96066 0.37707 0.03448 1.00000
F2 F 0.17123 0.38971 0.65600 1.00000
F3 F 0.42712 0.92106 0.36007 1.00000
F4 F 0.51174 0.68779 0.05071 1.00000
F5 F 0.88385 0.11987 0.48285 1.00000
F6 F 0.86456 0.70022 0.29595 1.00000
F7 F 0.17966 0.92100 0.77424 1.00000
F8 F 0.46661 0.20121 0.92675 1.00000
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