KLiYF5
Alexandria ALEXAlex-ID: agm005285743 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_494_spg14
KYF4 LiF
2024-10-05 23:59:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285743).
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 agm005285743
data_agm005285743
_cell_length_a 11.91363
_cell_length_b 6.36191
_cell_length_c 6.55717
_cell_angle_alpha 66.40862
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 455.45371
_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 0.84835 0.03678 0.94676 1.00000
K2 K 0.65165 0.53678 0.94676 1.00000
K3 K 0.34835 0.46322 0.05324 1.00000
K4 K 0.15165 0.96322 0.05324 1.00000
Li1 Li 0.74529 0.46083 0.44199 1.00000
Li2 Li 0.75471 0.96083 0.44199 1.00000
Li3 Li 0.25471 0.53917 0.55801 1.00000
Li4 Li 0.24529 0.03917 0.55801 1.00000
Y1 Y 0.99741 0.32093 0.31834 1.00000
Y2 Y 0.00259 0.67907 0.68166 1.00000
Y3 Y 0.50259 0.82093 0.31834 1.00000
Y4 Y 0.49741 0.17907 0.68166 1.00000
F1 F 0.67389 0.27886 0.71201 1.00000
F2 F 0.60490 0.96496 0.53602 1.00000
F3 F 0.32611 0.72114 0.28799 1.00000
F4 F 0.00639 0.32603 0.95657 1.00000
F5 F 0.17389 0.22114 0.28799 1.00000
F6 F 0.39510 0.03504 0.46398 1.00000
F7 F 0.89510 0.46496 0.53602 1.00000
F8 F 0.53180 0.45143 0.33600 1.00000
F9 F 0.80474 0.27819 0.27808 1.00000
F10 F 0.30474 0.22181 0.72192 1.00000
F11 F 0.46820 0.54857 0.66400 1.00000
F12 F 0.99361 0.67397 0.04343 1.00000
F13 F 0.19526 0.72181 0.72192 1.00000
F14 F 0.50639 0.17397 0.04343 1.00000
F15 F 0.96820 0.95143 0.33600 1.00000
F16 F 0.69526 0.77819 0.27808 1.00000
F17 F 0.03180 0.04857 0.66400 1.00000
F18 F 0.82611 0.77886 0.71201 1.00000
F19 F 0.10490 0.53504 0.46398 1.00000
F20 F 0.49361 0.82603 0.95657 1.00000
