KLaF4
Alexandria ALEXAlex-ID: agm005274367 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_340_spg1
KLaF4
2024-10-04 09:28:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274367).
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 agm005274367
data_agm005274367
_cell_length_a 6.62109
_cell_length_b 7.60038
_cell_length_c 7.60038
_cell_angle_alpha 60.27276
_cell_angle_beta 115.71775
_cell_angle_gamma 115.71775
_cell_volume 287.30138
_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 0.34362 0.07692 0.57692 1.00000
K2 K 0.33234 0.59099 0.09099 1.00000
K3 K 0.67027 0.91655 0.41655 1.00000
La1 La 0.99993 0.00025 0.00011 1.00000
La2 La 0.99993 0.50011 0.50025 1.00000
La3 La 0.66352 0.41604 0.91604 1.00000
F1 F 0.23082 0.75193 0.25193 1.00000
F2 F 0.24513 0.24363 0.74363 1.00000
F3 F 0.77576 0.13487 0.63487 1.00000
F4 F 0.74403 0.62808 0.12808 1.00000
F5 F 0.00424 0.86765 0.36765 1.00000
F6 F 0.00311 0.37600 0.87600 1.00000
F7 F 0.64191 0.49277 0.54908 1.00000
F8 F 0.64191 0.04908 0.99277 1.00000
F9 F 0.39901 0.20748 0.14893 1.00000
F10 F 0.39901 0.64893 0.70748 1.00000
F11 F 0.95262 0.76816 0.83056 1.00000
F12 F 0.95262 0.33056 0.26816 1.00000
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