LiNb(OF)2
Alexandria ALEXAlex-ID: agm002158331 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_0_spg11
NbO2F LiF
2018-06-13 21:07:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002158331).
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 agm002158331
data_agm002158331
_cell_length_a 3.84400
_cell_length_b 6.83099
_cell_length_c 6.51195
_cell_angle_alpha 112.49142
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 157.98668
_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
Nb1 Nb 0.79155 0.84290 0.76417 1.00000
Nb2 Nb 0.29155 0.15710 0.23583 1.00000
Li1 Li 0.58268 0.63898 0.19823 1.00000
Li2 Li 0.08268 0.36102 0.80177 1.00000
O1 O 0.29571 0.89264 0.85177 1.00000
O2 O 0.78487 0.67038 0.48242 1.00000
O3 O 0.28487 0.32962 0.51758 1.00000
O4 O 0.79571 0.10736 0.14823 1.00000
F1 F 0.30346 0.88657 0.28332 1.00000
F2 F 0.30073 0.37741 0.08686 1.00000
F3 F 0.80073 0.62259 0.91314 1.00000
F4 F 0.80346 0.11343 0.71668 1.00000
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