Ba2ZnNiBrF7
Alexandria ALEXAlex-ID: agm010904543 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_3_spg11
BaZnNiF6 BaNi2F6 ZnBr2 BaF2
2024-04-06 23:55:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010904543).
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 agm010904543
data_agm010904543
_cell_length_a 5.90056
_cell_length_b 7.84699
_cell_length_c 9.12246
_cell_angle_alpha 73.10965
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 404.16422
_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 0.75000 0.30132 0.92728 1.00000
Ba2 Ba 0.25000 0.69868 0.07272 1.00000
Ba3 Ba 0.25000 0.65409 0.59422 1.00000
Ba4 Ba 0.75000 0.34591 0.40578 1.00000
Zn1 Zn 0.75000 0.83396 0.26007 1.00000
Zn2 Zn 0.25000 0.16604 0.73993 1.00000
Ni1 Ni 0.25000 0.18693 0.16503 1.00000
Ni2 Ni 0.75000 0.81307 0.83497 1.00000
Br1 Br 0.75000 0.88195 0.53427 1.00000
Br2 Br 0.25000 0.11805 0.46573 1.00000
F1 F 0.00084 0.35581 0.65768 1.00000
F2 F 0.50164 0.01124 0.16323 1.00000
F3 F 0.50974 0.62944 0.84301 1.00000
F4 F 0.00974 0.37056 0.15699 1.00000
F5 F 0.99836 0.01124 0.16323 1.00000
F6 F 0.49026 0.37056 0.15699 1.00000
F7 F 0.49836 0.98876 0.83677 1.00000
F8 F 0.49916 0.35581 0.65768 1.00000
F9 F 0.00164 0.98876 0.83677 1.00000
F10 F 0.25000 0.25738 0.93269 1.00000
F11 F 0.50084 0.64419 0.34232 1.00000
F12 F 0.99916 0.64419 0.34232 1.00000
F13 F 0.75000 0.74262 0.06731 1.00000
F14 F 0.99026 0.62944 0.84301 1.00000
