Li2CaCdF6
Alexandria ALEXAlex-ID: agm004956633 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
LiF CaF2 CdF2
2022-07-25 08:19:24.438048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004956633).
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 agm004956633
data_agm004956633
_cell_length_a 5.48529
_cell_length_b 5.48519
_cell_length_c 5.75046
_cell_angle_alpha 61.50458
_cell_angle_beta 61.50756
_cell_angle_gamma 59.98959
_cell_volume 125.04407
_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 0.51015 0.51012 0.46948 1.00000
Li2 Li 0.01246 0.01251 0.96232 1.00000
Ca1 Ca 0.72749 0.72753 0.81748 1.00000
Cd1 Cd 0.22698 0.22696 0.31911 1.00000
F1 F 0.65587 0.29428 0.15657 1.00000
F2 F 0.29430 0.89341 0.15650 1.00000
F3 F 0.89334 0.65585 0.15651 1.00000
F4 F 0.38875 0.79195 0.65908 1.00000
F5 F 0.79203 0.16025 0.65911 1.00000
F6 F 0.16023 0.38874 0.65905 1.00000
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