K3Rb4BaF8
Alexandria ALEXAlex-ID: agm004717543 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
RbF KF Rb BaF2
2023-02-12 00:07:33.727869
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004717543).
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 agm004717543
data_agm004717543
_cell_length_a 8.09326
_cell_length_b 8.19370
_cell_length_c 8.09289
_cell_angle_alpha 119.60289
_cell_angle_beta 120.00521
_cell_angle_gamma 89.99618
_cell_volume 381.72697
_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 0.50000 0.00000 1.00000
K2 K 0.50000 0.50000 0.50000 1.00000
K3 K 0.00000 0.50000 0.50000 1.00000
Rb1 Rb 0.50000 0.00000 0.00000 1.00000
Rb2 Rb 0.50000 0.00000 0.50000 1.00000
Rb3 Rb 0.00000 0.00000 0.00000 1.00000
Rb4 Rb 0.00000 0.00000 0.50000 1.00000
Ba1 Ba 0.00000 0.50000 0.00000 1.00000
F1 F 0.22957 0.71761 0.98809 1.00000
F2 F 0.22963 0.71768 0.45923 1.00000
F3 F 0.25560 0.26683 0.51121 1.00000
F4 F 0.75850 0.71762 0.98807 1.00000
F5 F 0.24150 0.28238 0.01193 1.00000
F6 F 0.74440 0.73317 0.48879 1.00000
F7 F 0.77037 0.28232 0.54077 1.00000
F8 F 0.77043 0.28239 0.01191 1.00000
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