LiCaF4
Alexandria ALEXAlex-ID: agm002157641 · Space group: P4/nbm (#125)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_24_spg30
LiF3 CaF2 LiF
2018-06-13 13:22:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002157641).
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 agm002157641
data_agm002157641
_cell_length_a 5.31571
_cell_length_b 5.38792
_cell_length_c 5.38679
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.21418
_cell_volume 154.27992
_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
Ca1 Ca 0.50000 0.25000 0.74986 1.00000
Ca2 Ca 0.50000 0.75000 0.25014 1.00000
Li1 Li 0.00000 0.75000 0.75217 1.00000
Li2 Li 0.00000 0.25000 0.24783 1.00000
F1 F 0.74179 0.07810 0.42281 1.00000
F2 F 0.25821 0.42190 0.42281 1.00000
F3 F 0.74232 0.92447 0.92351 1.00000
F4 F 0.25768 0.57553 0.92351 1.00000
F5 F 0.25768 0.07553 0.07649 1.00000
F6 F 0.74232 0.42447 0.07649 1.00000
F7 F 0.74179 0.57810 0.57719 1.00000
F8 F 0.25821 0.92190 0.57719 1.00000
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