ZrAu3
Alexandria ALEXAlex-ID: agm005494510 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
ZrAu3
2023-03-19 05:21:53.203238
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005494510).
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 agm005494510
data_agm005494510
_cell_length_a 8.43911
_cell_length_b 8.43911
_cell_length_c 8.43911
_cell_angle_alpha 149.72753
_cell_angle_beta 149.72753
_cell_angle_gamma 43.34151
_cell_volume 152.32779
_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
Zr1 Zr 0.36984 0.36984 0.00000 1.00000
Zr2 Zr 0.63016 0.63016 0.00000 1.00000
Au1 Au 0.50000 0.00000 0.50000 1.00000
Au2 Au 0.12314 0.12314 0.00000 1.00000
Au3 Au 0.87686 0.87686 0.00000 1.00000
Au4 Au 0.75000 0.25000 0.50000 1.00000
Au5 Au 0.25000 0.75000 0.50000 1.00000
Au6 Au 0.00000 0.50000 0.50000 1.00000
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