Li3Fe2OF5
Alexandria ALEXAlex-ID: agm005257596 · Space group: F222 (#22)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D5_6_spg22
FeO LiF FeF2
2023-05-08 23:43:07.497644
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257596).
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 agm005257596
data_agm005257596
_cell_length_a 10.00246
_cell_length_b 9.55670
_cell_length_c 5.19015
_cell_angle_alpha 79.41723
_cell_angle_beta 69.91486
_cell_angle_gamma 30.66791
_cell_volume 231.11137
_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 0.25000 0.25000 0.25000 1.00000
Li2 Li 0.82905 0.82905 0.17095 1.00000
Li3 Li 0.50000 0.50000 0.50000 1.00000
Li4 Li 0.92530 0.92530 0.57470 1.00000
Li5 Li 0.57470 0.57470 0.92530 1.00000
Li6 Li 0.17095 0.17095 0.82905 1.00000
Fe1 Fe 0.75000 0.75000 0.75000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Fe3 Fe 0.32943 0.32943 0.67057 1.00000
Fe4 Fe 0.67057 0.67057 0.32943 1.00000
O1 O 0.99267 0.50733 0.99267 1.00000
O2 O 0.50733 0.99267 0.50733 1.00000
F1 F 0.58980 0.07963 0.92149 1.00000
F2 F 0.23693 0.76307 0.23693 1.00000
F3 F 0.07963 0.58980 0.40908 1.00000
F4 F 0.67517 0.16410 0.36577 1.00000
F5 F 0.36577 0.79496 0.67517 1.00000
F6 F 0.16410 0.67517 0.79496 1.00000
F7 F 0.76307 0.23693 0.76307 1.00000
F8 F 0.92149 0.40908 0.58980 1.00000
F9 F 0.79496 0.36577 0.16410 1.00000
F10 F 0.40908 0.92149 0.07963 1.00000
