LiCa4F2
Alexandria ALEXAlex-ID: agm095969153 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6195_spg160
Li2Ca CaF2 Ca
2025-04-10 22:04:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095969153).
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 agm095969153
data_agm095969153
_cell_length_a 3.85538
_cell_length_b 5.69612
_cell_length_c 9.43612
_cell_angle_alpha 105.01187
_cell_angle_beta 94.92460
_cell_angle_gamma 87.59743
_cell_volume 199.37119
_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 0.35421 0.98000 0.03091 1.00000
Ca1 Ca 0.73164 0.34365 0.86702 1.00000
Ca2 Ca 0.67601 0.21477 0.42471 1.00000
Ca3 Ca 0.20162 0.77688 0.65049 1.00000
Ca4 Ca 0.12071 0.62753 0.23745 1.00000
F1 F 0.25137 0.10420 0.85485 1.00000
F2 F 0.16444 0.45297 0.43457 1.00000
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