AcPdAuO5
Alexandria ALEXAlex-ID: agm005065635 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_264_spg15
PdO2 AcAuO3
2022-07-13 03:24:49.765597
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005065635).
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 agm005065635
data_agm005065635
_cell_length_a 6.58326
_cell_length_b 6.58326
_cell_length_c 7.16969
_cell_angle_alpha 115.89783
_cell_angle_beta 115.89783
_cell_angle_gamma 103.26496
_cell_volume 214.89222
_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
Ac1 Ac 0.36145 0.63855 0.25000 1.00000
Ac2 Ac 0.63855 0.36145 0.75000 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.70262 0.29738 0.25000 1.00000
Au2 Au 0.29738 0.70262 0.75000 1.00000
O1 O 0.09306 0.90694 0.25000 1.00000
O2 O 0.90694 0.09306 0.75000 1.00000
O3 O 0.97033 0.32000 0.17863 1.00000
O4 O 0.02967 0.68000 0.82137 1.00000
O5 O 0.68000 0.02967 0.32137 1.00000
O6 O 0.32000 0.97033 0.67863 1.00000
O7 O 0.71995 0.59696 0.22200 1.00000
O8 O 0.28005 0.40304 0.77800 1.00000
O9 O 0.40304 0.28005 0.27800 1.00000
O10 O 0.59696 0.71995 0.72200 1.00000
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