Cu2H2F5
Alexandria ALEXAlex-ID: agm006998345 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_238_spg12
Cu7F12 HF Cu
2024-05-03 23:54:29.789916
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006998345).
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 agm006998345
data_agm006998345
_cell_length_a 3.23812
_cell_length_b 4.85029
_cell_length_c 7.09940
_cell_angle_alpha 71.40608
_cell_angle_beta 67.66697
_cell_angle_gamma 80.45621
_cell_volume 97.62762
_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
Cu1 Cu 0.18417 0.18927 0.15877 1.00000
Cu2 Cu 0.81583 0.81073 0.84123 1.00000
H1 H 0.61709 0.36950 0.68492 1.00000
H2 H 0.38291 0.63050 0.31508 1.00000
F1 F 0.43922 0.56546 0.80039 1.00000
F2 F 0.56078 0.43454 0.19961 1.00000
F3 F 0.24983 0.79170 0.38695 1.00000
F4 F 0.75017 0.20830 0.61305 1.00000
F5 F 0.00000 0.00000 0.00000 1.00000
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