AlCuO4F
Alexandria ALEXAlex-ID: agm005260105 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_402_spg12
Cu5O6 AlF3 CuO5 Al2O3
2023-05-06 19:02:10.546138
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260105).
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 agm005260105
data_agm005260105
_cell_length_a 5.32477
_cell_length_b 5.32477
_cell_length_c 10.82959
_cell_angle_alpha 80.61995
_cell_angle_beta 80.61995
_cell_angle_gamma 31.54548
_cell_volume 158.32197
_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
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.66780 0.66780 0.19095 1.00000
Cu2 Cu 0.33220 0.33220 0.80905 1.00000
O1 O 0.35340 0.35340 0.63110 1.00000
O2 O 0.64660 0.64660 0.36890 1.00000
O3 O 0.06389 0.06389 0.14947 1.00000
O4 O 0.93611 0.93611 0.85053 1.00000
O5 O 0.37773 0.37773 0.05663 1.00000
O6 O 0.62227 0.62227 0.94337 1.00000
O7 O 0.30814 0.30814 0.18328 1.00000
O8 O 0.69186 0.69186 0.81672 1.00000
F1 F 0.07609 0.07609 0.57169 1.00000
F2 F 0.92391 0.92391 0.42831 1.00000
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