LiFeF3
Alexandria ALEXAlex-ID: agm005507412 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2690_spg148
FeF2 LiF
2023-03-20 07:02:21.431128
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507412).
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 agm005507412
data_agm005507412
_cell_length_a 5.23646
_cell_length_b 5.23646
_cell_length_c 5.57461
_cell_angle_alpha 63.08215
_cell_angle_beta 63.08215
_cell_angle_gamma 60.05098
_cell_volume 112.89887
_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 0.79015 0.30876 0.59601 1.00000
Li2 Li 0.30876 0.79015 0.09601 1.00000
Fe1 Fe 0.00874 0.50756 0.97418 1.00000
Fe2 Fe 0.50756 0.00874 0.47418 1.00000
F1 F 0.41414 0.60523 0.77285 1.00000
F2 F 0.71552 0.92251 0.75685 1.00000
F3 F 0.09118 0.23213 0.76487 1.00000
F4 F 0.92251 0.71552 0.25685 1.00000
F5 F 0.23213 0.09118 0.26487 1.00000
F6 F 0.60523 0.41414 0.27285 1.00000
Get direct link