Li4FeO3F
Alexandria ALEXAlex-ID: agm005232991 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_145_spg1
Li2FeO2F Li5FeO4 LiF
2023-05-07 17:24:19.010560
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232991).
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 agm005232991
data_agm005232991
_cell_length_a 5.24106
_cell_length_b 5.03560
_cell_length_c 10.92281
_cell_angle_alpha 135.63830
_cell_angle_beta 70.65152
_cell_angle_gamma 100.96414
_cell_volume 189.69638
_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 0.72649 0.96909 0.92348 1.00000
Li2 Li 0.26909 0.41188 0.02187 1.00000
Li3 Li 0.20338 0.52107 0.81753 1.00000
Li4 Li 0.77972 0.35203 0.45543 1.00000
Li5 Li 0.26183 0.66819 0.59703 1.00000
Li6 Li 0.79448 0.52264 0.22970 1.00000
Li7 Li 0.73761 0.60472 0.01933 1.00000
Li8 Li 0.27180 0.06104 0.13817 1.00000
Fe1 Fe 0.65084 0.16080 0.65001 1.00000
Fe2 Fe 0.29475 0.89172 0.36311 1.00000
O1 O 0.00143 0.12052 0.80475 1.00000
O2 O 0.50597 0.58858 0.90926 1.00000
O3 O 0.93368 0.88597 0.62642 1.00000
O4 O 0.42704 0.30335 0.58070 1.00000
O5 O 0.04012 0.91425 0.27551 1.00000
O6 O 0.50664 0.43122 0.13339 1.00000
F1 F 0.59847 0.58615 0.42531 1.00000
F2 F 0.99664 0.00678 0.02902 1.00000
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