LiPuAuO5
Alexandria ALEXAlex-ID: agm005065622 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_35_spg9
LiPuO4 Au2O3 Au
2022-07-12 21:44:24.896091
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005065622).
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 agm005065622
data_agm005065622
_cell_length_a 5.71123
_cell_length_b 5.71123
_cell_length_c 8.59281
_cell_angle_alpha 111.91444
_cell_angle_beta 111.91444
_cell_angle_gamma 91.74282
_cell_volume 236.50370
_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
Li1 Li 0.33454 0.66546 0.25000 1.00000
Li2 Li 0.66546 0.33454 0.75000 1.00000
Pu1 Pu 0.00000 0.00000 0.50000 1.00000
Pu2 Pu 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.73273 0.26727 0.25000 1.00000
Au2 Au 0.26727 0.73273 0.75000 1.00000
O1 O 0.01426 0.98574 0.25000 1.00000
O2 O 0.98574 0.01426 0.75000 1.00000
O3 O 0.75878 0.25353 0.01083 1.00000
O4 O 0.24122 0.74647 0.98917 1.00000
O5 O 0.74647 0.24122 0.48917 1.00000
O6 O 0.25353 0.75878 0.51083 1.00000
O7 O 0.71510 0.71482 0.35892 1.00000
O8 O 0.28490 0.28518 0.64108 1.00000
O9 O 0.28518 0.28490 0.14108 1.00000
O10 O 0.71482 0.71510 0.85892 1.00000
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