Cs2PF6
Alexandria ALEXAlex-ID: agm005752353 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2308_spg12
CsPF6 P CsF
2023-07-07 04:21:50.614174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752353).
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 agm005752353
data_agm005752353
_cell_length_a 5.54097
_cell_length_b 9.05372
_cell_length_c 5.32697
_cell_angle_alpha 79.00006
_cell_angle_beta 89.99986
_cell_angle_gamma 107.81856
_cell_volume 249.25373
_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
Cs1 Cs 0.63463 0.26927 0.31246 1.00000
Cs2 Cs 0.36537 0.73073 0.68754 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
F1 F 0.81815 0.05783 0.78335 1.00000
F2 F 0.91151 0.82302 0.92731 1.00000
F3 F 0.23967 0.05783 0.78334 1.00000
F4 F 0.18185 0.94217 0.21665 1.00000
F5 F 0.08849 0.17698 0.07269 1.00000
F6 F 0.76033 0.94217 0.21666 1.00000
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