BaF5
Alexandria ALEXAlex-ID: agm010170533 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_1134_spg2
BaF6 BaF2
2024-12-21 12:30:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010170533).
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 agm010170533
data_agm010170533
_cell_length_a 4.54314
_cell_length_b 6.74708
_cell_length_c 8.19845
_cell_angle_alpha 74.70922
_cell_angle_beta 69.51872
_cell_angle_gamma 93.92304
_cell_volume 223.46737
_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 0.75206 0.37264 0.84055 1.00000
Ba2 Ba 0.08135 0.71060 0.15945 1.00000
F1 F 0.43508 0.87033 0.73819 1.00000
F2 F 0.12699 0.60091 0.49521 1.00000
F3 F 0.74613 0.95687 0.98355 1.00000
F4 F 0.25018 0.55974 0.87539 1.00000
F5 F 0.08701 0.12630 0.01660 1.00000
F6 F 0.58322 0.52357 0.12447 1.00000
F7 F 0.56280 0.10461 0.63920 1.00000
F8 F 0.39802 0.21303 0.26177 1.00000
F9 F 0.70679 0.48258 0.50483 1.00000
F10 F 0.27036 0.97882 0.36078 1.00000
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