Li2Ni3O3F2
Alexandria ALEXAlex-ID: agm005506016 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D3_4_spg139
NiO LiF
2023-03-20 07:02:36.192149
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506016).
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 agm005506016
data_agm005506016
_cell_length_a 10.68105
_cell_length_b 10.68105
_cell_length_c 10.68105
_cell_angle_alpha 164.08159
_cell_angle_beta 164.08159
_cell_angle_gamma 22.58565
_cell_volume 91.64530
_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 0.69993 0.69993 0.00000 1.00000
Li2 Li 0.30007 0.30007 0.00000 1.00000
Ni1 Ni 0.89961 0.89961 0.00000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Ni3 Ni 0.10039 0.10039 0.00000 1.00000
O1 O 0.39814 0.39814 0.00000 1.00000
O2 O 0.00000 0.00000 0.00000 1.00000
O3 O 0.60186 0.60186 0.00000 1.00000
F1 F 0.20344 0.20344 0.00000 1.00000
F2 F 0.79656 0.79656 0.00000 1.00000
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