Cs2PaCl5F
Alexandria ALEXAlex-ID: agm018399062 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_243_spg107
Cs2Pa(Cl2F)2 Cs2PaCl6
2024-10-12 13:06:03.858716
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018399062).
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 agm018399062
data_agm018399062
_cell_length_a 7.66189
_cell_length_b 7.66189
_cell_length_c 7.66189
_cell_angle_alpha 118.60234
_cell_angle_beta 118.60234
_cell_angle_gamma 92.43836
_cell_volume 324.44861
_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 0.75472 0.25472 0.50000 1.00000
Cs2 Cs 0.25472 0.75472 0.50000 1.00000
Pa1 Pa 0.00649 0.00649 0.00000 1.00000
Cl1 Cl 0.76382 0.24725 0.00000 1.00000
Cl2 Cl 0.24725 0.76382 0.00000 1.00000
Cl3 Cl 0.24725 0.24725 0.48344 1.00000
Cl4 Cl 0.76382 0.76382 0.51656 1.00000
Cl5 Cl 0.75628 0.75628 0.00000 1.00000
F1 F 0.20561 0.20561 0.00000 1.00000
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