KLaBeF6
Alexandria ALEXAlex-ID: agm066715445 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_6_spg11
KBeF3 LaF3
2025-01-30 19:10:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066715445).
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 agm066715445
data_agm066715445
_cell_length_a 6.40910
_cell_length_b 6.23630
_cell_length_c 7.41637
_cell_angle_alpha 90.00000
_cell_angle_beta 112.53560
_cell_angle_gamma 90.00000
_cell_volume 273.79074
_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 0.42650 0.75000 0.29402 1.00000
K2 K 0.57350 0.25000 0.70598 1.00000
La1 La 0.11335 0.75000 0.68206 1.00000
La2 La 0.88665 0.25000 0.31794 1.00000
Be1 Be 0.74178 0.75000 0.97732 1.00000
Be2 Be 0.25822 0.25000 0.02268 1.00000
F1 F 0.73296 0.54924 0.10096 1.00000
F2 F 0.26704 0.45076 0.89904 1.00000
F3 F 0.26704 0.04924 0.89904 1.00000
F4 F 0.73296 0.95076 0.10096 1.00000
F5 F 0.96411 0.75000 0.93958 1.00000
F6 F 0.03589 0.25000 0.06042 1.00000
F7 F 0.80526 0.50186 0.53293 1.00000
F8 F 0.19474 0.49814 0.46707 1.00000
F9 F 0.19474 0.00186 0.46707 1.00000
F10 F 0.80526 0.99814 0.53293 1.00000
F11 F 0.53216 0.75000 0.77923 1.00000
F12 F 0.46784 0.25000 0.22077 1.00000
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