NaYCu2F8
Alexandria ALEXAlex-ID: agm004897697 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_398_spg82
NaYCu2F8
2022-12-22 21:07:35.318733
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004897697).
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 agm004897697
data_agm004897697
_cell_length_a 5.47255
_cell_length_b 5.47255
_cell_length_c 6.53228
_cell_angle_alpha 114.76422
_cell_angle_beta 114.76422
_cell_angle_gamma 90.00000
_cell_volume 157.61238
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.75000 0.25000 0.50000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.25000 0.75000 0.50000 1.00000
F1 F 0.70411 0.86226 0.13218 1.00000
F2 F 0.42806 0.26992 0.13218 1.00000
F3 F 0.59497 0.64008 0.61406 1.00000
F4 F 0.01909 0.97399 0.61406 1.00000
F5 F 0.02601 0.40503 0.38594 1.00000
F6 F 0.35992 0.98091 0.38594 1.00000
F7 F 0.13774 0.57194 0.86782 1.00000
F8 F 0.73008 0.29589 0.86782 1.00000
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