NaNi2F8
Alexandria ALEXAlex-ID: agm005996864 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_139_spg164
NiF3 Na2NiF6 NaF7
2023-10-16 09:41:09.195838
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996864).
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 agm005996864
data_agm005996864
_cell_length_a 3.89019
_cell_length_b 6.76957
_cell_length_c 6.77116
_cell_angle_alpha 120.01167
_cell_angle_beta 90.00335
_cell_angle_gamma 90.00960
_cell_volume 154.40989
_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
Na1 Na 0.00000 0.00000 0.99999 1.00000
F1 F 0.24006 0.66666 0.33331 1.00000
F2 F 0.75994 0.33334 0.66666 1.00000
F3 F 0.74180 0.81833 0.18029 1.00000
F4 F 0.25816 0.18030 0.36196 1.00000
F5 F 0.25831 0.63815 0.81842 1.00000
F6 F 0.25820 0.18167 0.81969 1.00000
F7 F 0.74184 0.81970 0.63802 1.00000
F8 F 0.74169 0.36185 0.18158 1.00000
Ni1 Ni 0.26045 0.33337 0.66668 1.00000
Ni2 Ni 0.73955 0.66663 0.33330 1.00000
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