CsKFeF4
Alexandria ALEXAlex-ID: agm066680974 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_88_spg107
Cs2FeF4 K2FeF4
2025-06-12 01:12:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066680974).
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 agm066680974
data_agm066680974
_cell_length_a 4.32188
_cell_length_b 4.32188
_cell_length_c 7.69866
_cell_angle_alpha 73.73414
_cell_angle_beta 106.26586
_cell_angle_gamma 90.00159
_cell_volume 132.03821
_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 0.34953 0.65047 0.69952 1.00000
K1 K 0.63089 0.36911 0.26214 1.00000
Fe1 Fe 0.00174 0.99826 0.00421 1.00000
F1 F 0.50676 0.99313 0.01434 1.00000
F2 F 0.00687 0.49324 0.01434 1.00000
F3 F 0.14505 0.85495 0.29117 1.00000
F4 F 0.85687 0.14313 0.71426 1.00000
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