BaLa5F17
Alexandria ALEXAlex-ID: agm008245409 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C17_0_spg1
BaLaF5 LaF3
2025-01-22 13:25:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008245409).
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 agm008245409
data_agm008245409
_cell_length_a 7.28146
_cell_length_b 7.33724
_cell_length_c 7.41127
_cell_angle_alpha 88.00492
_cell_angle_beta 88.51086
_cell_angle_gamma 61.07042
_cell_volume 346.31518
_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
Ba1 Ba 0.32415 0.67699 0.27355 1.00000
La1 La 0.32930 0.00888 0.75435 1.00000
La2 La 0.98551 0.35450 0.24251 1.00000
La3 La 0.64909 0.00811 0.24309 1.00000
La4 La 0.97941 0.67456 0.75149 1.00000
La5 La 0.69517 0.30485 0.74482 1.00000
F1 F 0.42358 0.93614 0.44499 1.00000
F2 F 0.66943 0.39528 0.42932 1.00000
F3 F 0.68283 0.67630 0.16948 1.00000
F4 F 0.64750 0.66326 0.74305 1.00000
F5 F 0.01222 0.98706 0.83503 1.00000
F6 F 0.97155 0.35894 0.90928 1.00000
F7 F 0.66325 0.97552 0.91192 1.00000
F8 F 0.03562 0.25254 0.57185 1.00000
F9 F 0.95946 0.64983 0.42469 1.00000
F10 F 0.30648 0.03317 0.08123 1.00000
F11 F 0.06693 0.62953 0.05721 1.00000
F12 F 0.96130 0.03604 0.25762 1.00000
F13 F 0.33827 0.33177 0.74763 1.00000
F14 F 0.32805 0.30976 0.30751 1.00000
F15 F 0.28286 0.69893 0.64309 1.00000
F16 F 0.72389 0.01566 0.57391 1.00000
F17 F 0.61265 0.33620 0.05917 1.00000
