Li4CuF5
Alexandria ALEXAlex-ID: agm005505523 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
Li2CuF4 Cu LiF
2023-03-20 06:56:30.010577
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505523).
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 agm005505523
data_agm005505523
_cell_length_a 5.22043
_cell_length_b 5.22043
_cell_length_c 5.22043
_cell_angle_alpha 98.69519
_cell_angle_beta 98.69519
_cell_angle_gamma 134.23832
_cell_volume 93.90971
_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 0.81011 0.60936 0.41946 1.00000
Li2 Li 0.39064 0.81011 0.20075 1.00000
Li3 Li 0.60936 0.18989 0.79925 1.00000
Li4 Li 0.18989 0.39064 0.58054 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
F1 F 0.88087 0.32403 0.20490 1.00000
F2 F 0.50000 0.50000 0.00000 1.00000
F3 F 0.67597 0.88087 0.55684 1.00000
F4 F 0.32403 0.11913 0.44316 1.00000
F5 F 0.11913 0.67597 0.79510 1.00000
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