KRb2F4
Alexandria ALEXAlex-ID: agm005995268 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
RbF3 RbF KF
2023-09-20 05:22:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995268).
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 agm005995268
data_agm005995268
_cell_length_a 8.14429
_cell_length_b 8.09894
_cell_length_c 8.09889
_cell_angle_alpha 89.28936
_cell_angle_beta 59.80497
_cell_angle_gamma 59.80579
_cell_volume 377.82468
_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 0.50000 0.75024 0.24976 1.00000
K2 K 0.00002 0.99973 0.00024 1.00000
Rb1 Rb 0.25000 0.37501 0.62500 1.00000
Rb2 Rb 0.75000 0.37500 0.62502 1.00000
Rb3 Rb 0.24998 0.37503 0.12498 1.00000
Rb4 Rb 0.74999 0.87501 0.62498 1.00000
F1 F 0.73483 0.12939 0.87059 1.00000
F2 F 0.76508 0.62049 0.37953 1.00000
F3 F 0.26515 0.12942 0.87058 1.00000
F4 F 0.73492 0.13552 0.39467 1.00000
F5 F 0.26511 0.60532 0.86449 1.00000
F6 F 0.23489 0.62050 0.37950 1.00000
F7 F 0.76505 0.61462 0.85529 1.00000
F8 F 0.23496 0.14472 0.38538 1.00000
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