CaY2F8
Alexandria ALEXAlex-ID: agm002149209 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_126_spg42
YF3 CaF2
2023-03-25 16:30:17.984072
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002149209).
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 agm002149209
data_agm002149209
_cell_length_a 5.55408
_cell_length_b 5.54404
_cell_length_c 6.89590
_cell_angle_alpha 117.57246
_cell_angle_beta 117.62105
_cell_angle_gamma 81.30018
_cell_volume 166.22828
_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
Y1 Y 0.72903 0.72900 0.45163 1.00000
Y2 Y 0.36834 0.36826 0.73020 1.00000
Ca1 Ca 0.95840 0.95866 0.09089 1.00000
F1 F 0.10895 0.72242 0.80976 1.00000
F2 F 0.57511 0.57575 0.62742 1.00000
F3 F 0.69642 0.69813 0.09085 1.00000
F4 F 0.40627 0.40401 0.09098 1.00000
F5 F 0.00451 0.39102 0.37204 1.00000
F6 F 0.39029 0.00381 0.37202 1.00000
F7 F 0.72363 0.11003 0.80976 1.00000
F8 F 0.03905 0.03892 0.55445 1.00000
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