Ba2ZnF9
Alexandria ALEXAlex-ID: agm044809967 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_517_spg1
BaZn2F7 BaF6 BaF2
2025-05-23 13:54:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044809967).
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 agm044809967
data_agm044809967
_cell_length_a 5.33958
_cell_length_b 7.13819
_cell_length_c 6.97062
_cell_angle_alpha 67.27435
_cell_angle_beta 73.97626
_cell_angle_gamma 53.78465
_cell_volume 197.30557
_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 0.94572 0.34770 0.17566 1.00000
Ba2 Ba 0.96470 0.69802 0.54560 1.00000
Zn1 Zn 0.10978 0.95216 0.86081 1.00000
F1 F 0.60987 0.15011 0.81920 1.00000
F2 F 0.39372 0.35152 0.31401 1.00000
F3 F 0.60903 0.65122 0.39048 1.00000
F4 F 0.00895 0.27806 0.80800 1.00000
F5 F 0.17433 0.98324 0.55628 1.00000
F6 F 0.52247 0.23162 0.57656 1.00000
F7 F 0.56703 0.74076 0.88800 1.00000
F8 F 0.97936 0.95712 0.15476 1.00000
F9 F 0.11504 0.65847 0.91064 1.00000
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