Li3Fe2(OF)3
Alexandria ALEXAlex-ID: agm005508567 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3D3_0_spg8
LiF Fe2O3
2023-03-16 09:39:26.401538
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508567).
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 agm005508567
data_agm005508567
_cell_length_a 13.63187
_cell_length_b 13.63187
_cell_length_c 13.63187
_cell_angle_alpha 13.57170
_cell_angle_beta 13.57170
_cell_angle_gamma 13.57170
_cell_volume 121.36920
_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 0.85528 0.85528 0.85528 1.00000
Li2 Li 0.73521 0.73521 0.73521 1.00000
Li3 Li 0.12866 0.12866 0.12866 1.00000
Fe1 Fe 0.99828 0.99828 0.99828 1.00000
Fe2 Fe 0.25620 0.25620 0.25620 1.00000
O1 O 0.91462 0.91462 0.91462 1.00000
O2 O 0.68586 0.68586 0.68586 1.00000
O3 O 0.30358 0.30358 0.30358 1.00000
F1 F 0.80829 0.80829 0.80829 1.00000
F2 F 0.20012 0.20012 0.20012 1.00000
F3 F 0.08174 0.08174 0.08174 1.00000
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