Ba2Ni2ClF7
Alexandria ALEXAlex-ID: agm005258751 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_76_spg11
BaNi2F6 BaClF
2023-05-09 13:20:11.102479
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258751).
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 agm005258751
data_agm005258751
_cell_length_a 5.85080
_cell_length_b 7.74404
_cell_length_c 8.93723
_cell_angle_alpha 73.19929
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 387.65098
_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 0.33156 0.41214 1.00000
Ba2 Ba 0.75000 0.29738 0.92794 1.00000
Ba3 Ba 0.25000 0.66844 0.58786 1.00000
Ba4 Ba 0.25000 0.70262 0.07206 1.00000
Ni1 Ni 0.75000 0.82695 0.26506 1.00000
Ni2 Ni 0.25000 0.18254 0.17429 1.00000
Ni3 Ni 0.25000 0.17305 0.73494 1.00000
Ni4 Ni 0.75000 0.81746 0.82571 1.00000
Cl1 Cl 0.25000 0.11476 0.47046 1.00000
Cl2 Cl 0.75000 0.88524 0.52954 1.00000
F1 F 0.00985 0.36963 0.16052 1.00000
F2 F 0.25000 0.25068 0.93495 1.00000
F3 F 0.99791 0.00552 0.17178 1.00000
F4 F 0.50490 0.64064 0.34487 1.00000
F5 F 0.75000 0.74932 0.06505 1.00000
F6 F 0.99510 0.64064 0.34487 1.00000
F7 F 0.49015 0.36963 0.16052 1.00000
F8 F 0.99015 0.63037 0.83948 1.00000
F9 F 0.00209 0.99448 0.82822 1.00000
F10 F 0.49510 0.35936 0.65513 1.00000
F11 F 0.50985 0.63037 0.83948 1.00000
F12 F 0.50209 0.00552 0.17178 1.00000
F13 F 0.00490 0.35936 0.65513 1.00000
F14 F 0.49791 0.99448 0.82822 1.00000
