LiNi3OF5
Alexandria ALEXAlex-ID: agm005507607 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D5_71_spg1
Li2NiF4 NiO NiF2
2023-03-20 09:24:35.632496
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507607).
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
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# CIF generated by HEAS from Alexandria entry agm005507607
data_agm005507607
_cell_length_a 5.04770
_cell_length_b 5.31161
_cell_length_c 6.69779
_cell_angle_alpha 132.27048
_cell_angle_beta 81.59013
_cell_angle_gamma 118.04973
_cell_volume 113.22935
_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
Li1 Li 0.12547 0.77468 0.48601 1.00000
Ni1 Ni 0.66527 0.31379 0.01522 1.00000
Ni2 Ni 0.36249 0.70809 0.00811 1.00000
Ni3 Ni 0.84313 0.20237 0.49034 1.00000
O1 O 0.73602 0.22883 0.23895 1.00000
F1 F 0.55778 0.35591 0.75607 1.00000
F2 F 0.05581 0.86481 0.24849 1.00000
F3 F 0.95626 0.16111 0.75085 1.00000
F4 F 0.25047 0.75009 0.74925 1.00000
F5 F 0.44730 0.64032 0.25670 1.00000
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