BaNi2HgF8
Alexandria ALEXAlex-ID: agm004910554 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_453_spg2
HgF2 BaNi2F6
2022-12-22 23:56:08.022436
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004910554).
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 agm004910554
data_agm004910554
_cell_length_a 4.50566
_cell_length_b 5.37869
_cell_length_c 8.12563
_cell_angle_alpha 83.49467
_cell_angle_beta 88.43096
_cell_angle_gamma 80.65505
_cell_volume 193.04838
_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 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.51739 0.53788 0.80612 1.00000
Ni2 Ni 0.48261 0.46212 0.19388 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
F1 F 0.14257 0.72473 0.24363 1.00000
F2 F 0.59232 0.71586 0.00492 1.00000
F3 F 0.89490 0.26194 0.19634 1.00000
F4 F 0.85743 0.27527 0.75637 1.00000
F5 F 0.40768 0.28414 0.99508 1.00000
F6 F 0.10510 0.73806 0.80366 1.00000
F7 F 0.56235 0.73797 0.59250 1.00000
F8 F 0.43765 0.26203 0.40750 1.00000
Get direct link