H6PbF12
Alexandria ALEXAlex-ID: agm006116682 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_133_spg148
HF8 PbF4 HF
2023-07-12 17:15:42.202693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116682).
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 agm006116682
data_agm006116682
_cell_length_a 8.57376
_cell_length_b 8.57372
_cell_length_c 8.57372
_cell_angle_alpha 46.49752
_cell_angle_beta 46.49738
_cell_angle_gamma 46.49729
_cell_volume 302.77389
_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
H1 H 0.03967 0.10166 0.55418 1.00000
H2 H 0.89834 0.44582 0.96033 1.00000
H3 H 0.44582 0.96033 0.89834 1.00000
H4 H 0.96033 0.89834 0.44582 1.00000
H5 H 0.10166 0.55418 0.03967 1.00000
H6 H 0.55418 0.03967 0.10166 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
F1 F 0.53098 0.05387 0.82429 1.00000
F2 F 0.05387 0.82429 0.53098 1.00000
F3 F 0.82429 0.53098 0.05387 1.00000
F4 F 0.46902 0.94613 0.17571 1.00000
F5 F 0.94613 0.17571 0.46902 1.00000
F6 F 0.17571 0.46902 0.94613 1.00000
F7 F 0.15975 0.01589 0.66452 1.00000
F8 F 0.33548 0.84025 0.98411 1.00000
F9 F 0.98411 0.33549 0.84025 1.00000
F10 F 0.84025 0.98411 0.33548 1.00000
F11 F 0.66452 0.15975 0.01589 1.00000
F12 F 0.01589 0.66451 0.15975 1.00000
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