LaCu2F6
Alexandria ALEXAlex-ID: agm097255754 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_999_spg12
Cu7F12 Cu LaF3
2025-04-06 23:21:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097255754).
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 agm097255754
data_agm097255754
_cell_length_a 4.64598
_cell_length_b 4.62779
_cell_length_c 8.27899
_cell_angle_alpha 93.12014
_cell_angle_beta 70.03244
_cell_angle_gamma 95.58055
_cell_volume 166.46743
_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
La1 La 0.38832 0.61353 0.25484 1.00000
Cu1 Cu 0.73703 0.23181 0.80318 1.00000
Cu2 Cu 0.40251 0.59591 0.73653 1.00000
F1 F 0.59542 0.58195 0.94366 1.00000
F2 F 0.23516 0.56311 0.54659 1.00000
F3 F 0.89227 0.61921 0.25125 1.00000
F4 F 0.14086 0.26191 0.84200 1.00000
F5 F 0.41610 0.11099 0.21694 1.00000
F6 F 0.69233 0.92157 0.65502 1.00000
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