RbBaF14
Alexandria ALEXAlex-ID: agm005753594 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_59_spg2
RbF8 BaF6
2023-07-19 02:50:46.782043
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753594).
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 agm005753594
data_agm005753594
_cell_length_a 10.17968
_cell_length_b 9.33649
_cell_length_c 9.32324
_cell_angle_alpha 58.44439
_cell_angle_beta 55.57003
_cell_angle_gamma 56.16048
_cell_volume 578.27567
_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
Rb1 Rb 0.24424 0.40473 0.10008 1.00000
Rb2 Rb 0.75576 0.59527 0.89992 1.00000
Ba1 Ba 0.50000 0.00000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
F1 F 0.61696 0.31661 0.25299 1.00000
F2 F 0.38304 0.68339 0.74701 1.00000
F3 F 0.19089 0.73091 0.80954 1.00000
F4 F 0.80911 0.26909 0.19046 1.00000
F5 F 0.17123 0.12486 0.53347 1.00000
F6 F 0.82877 0.87514 0.46653 1.00000
F7 F 0.66608 0.06355 0.59219 1.00000
F8 F 0.33392 0.93645 0.40781 1.00000
F9 F 0.02445 0.04713 0.90422 1.00000
F10 F 0.97555 0.95287 0.09578 1.00000
F11 F 0.50728 0.41410 0.56852 1.00000
F12 F 0.49272 0.58590 0.43148 1.00000
F13 F 0.87760 0.55530 0.20592 1.00000
F14 F 0.76341 0.37676 0.75281 1.00000
F15 F 0.35612 0.76791 0.03874 1.00000
F16 F 0.10788 0.24541 0.98708 1.00000
F17 F 0.12240 0.44470 0.79408 1.00000
F18 F 0.23659 0.62324 0.24719 1.00000
F19 F 0.64388 0.23209 0.96126 1.00000
F20 F 0.89212 0.75459 0.01292 1.00000
F21 F 0.44198 0.90700 0.86733 1.00000
F22 F 0.21865 0.09621 0.15848 1.00000
F23 F 0.88850 0.37496 0.38631 1.00000
F24 F 0.63107 0.63267 0.66094 1.00000
F25 F 0.55802 0.09300 0.13267 1.00000
F26 F 0.78135 0.90379 0.84152 1.00000
F27 F 0.11150 0.62504 0.61369 1.00000
F28 F 0.36893 0.36733 0.33906 1.00000
