LiFeF3
Alexandria ALEXAlex-ID: agm005278036 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_115_spg15
FeF2 LiF
2023-05-08 05:24:49.784995
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278036).
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 agm005278036
data_agm005278036
_cell_length_a 5.54120
_cell_length_b 6.67337
_cell_length_c 6.71707
_cell_angle_alpha 84.69560
_cell_angle_beta 83.37979
_cell_angle_gamma 83.58372
_cell_volume 244.38808
_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 0.80665 0.71872 0.39575 1.00000
Li2 Li 0.69279 0.10747 0.77704 1.00000
Li3 Li 0.30721 0.89253 0.22296 1.00000
Li4 Li 0.19335 0.28128 0.60425 1.00000
Fe1 Fe 0.74995 0.59633 0.90471 1.00000
Fe2 Fe 0.24970 0.78795 0.71318 1.00000
Fe3 Fe 0.75030 0.21205 0.28682 1.00000
Fe4 Fe 0.25005 0.40367 0.09529 1.00000
F1 F 0.37464 0.69285 0.02062 1.00000
F2 F 0.88974 0.86655 0.84828 1.00000
F3 F 0.12399 0.48058 0.80690 1.00000
F4 F 0.60762 0.65150 0.63563 1.00000
F5 F 0.62355 0.94368 0.27283 1.00000
F6 F 0.87786 0.22860 0.55312 1.00000
F7 F 0.12214 0.77140 0.44688 1.00000
F8 F 0.37645 0.05632 0.72717 1.00000
F9 F 0.39238 0.34850 0.36437 1.00000
F10 F 0.87601 0.51942 0.19310 1.00000
F11 F 0.11026 0.13345 0.15172 1.00000
F12 F 0.62536 0.30715 0.97938 1.00000
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