K2FeF5
Alexandria ALEXAlex-ID: agm012558046 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_5_spg15
K2FeF5
2024-12-21 10:42:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012558046).
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 agm012558046
data_agm012558046
_cell_length_a 6.73030
_cell_length_b 6.73030
_cell_length_c 8.02367
_cell_angle_alpha 72.95988
_cell_angle_beta 107.04012
_cell_angle_gamma 126.65617
_cell_volume 275.44559
_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
K1 K 0.81152 0.15196 0.16558 1.00000
K2 K 0.15196 0.81152 0.33442 1.00000
K3 K 0.84804 0.18848 0.66558 1.00000
K4 K 0.18848 0.84804 0.83442 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.00000 1.00000
F1 F 0.15127 0.39297 0.42334 1.00000
F2 F 0.15611 0.40353 0.95562 1.00000
F3 F 0.59647 0.84389 0.45562 1.00000
F4 F 0.39297 0.15127 0.07666 1.00000
F5 F 0.60703 0.84873 0.92334 1.00000
F6 F 0.54894 0.54894 0.25000 1.00000
F7 F 0.40353 0.15611 0.54438 1.00000
F8 F 0.84389 0.59647 0.04438 1.00000
F9 F 0.84873 0.60703 0.57666 1.00000
F10 F 0.45106 0.45106 0.75000 1.00000
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