LiNbO2F
Alexandria ALEXAlex-ID: agm005508118 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_16_spg9
NbO2 LiF
2023-03-20 07:03:32.159724
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508118).
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 agm005508118
data_agm005508118
_cell_length_a 5.34488
_cell_length_b 5.34488
_cell_length_c 5.62033
_cell_angle_alpha 62.59980
_cell_angle_beta 62.59980
_cell_angle_gamma 58.75460
_cell_volume 116.56728
_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 0.27198 0.66887 0.32356 1.00000
Li2 Li 0.66887 0.27198 0.82356 1.00000
Nb1 Nb 0.50711 0.00208 0.47981 1.00000
Nb2 Nb 0.00208 0.50711 0.97981 1.00000
O1 O 0.37161 0.29894 0.68492 1.00000
O2 O 0.75618 0.64951 0.72453 1.00000
O3 O 0.64951 0.75618 0.22453 1.00000
O4 O 0.29894 0.37161 0.18492 1.00000
F1 F 0.08603 0.93169 0.72118 1.00000
F2 F 0.93169 0.08603 0.22118 1.00000
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