Ba3Zn2Au3
Alexandria ALEXAlex-ID: agm005576144 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_130_spg63
BaZnAu BaAu
2023-06-06 10:09:23.210519
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005576144).
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 agm005576144
data_agm005576144
_cell_length_a 4.69788
_cell_length_b 6.50922
_cell_length_c 17.06518
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.15321
_cell_volume 486.68258
_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
Ba1 Ba 0.87713 0.75426 0.40600 1.00000
Ba2 Ba 0.12287 0.24574 0.90600 1.00000
Ba3 Ba 0.87713 0.75426 0.09400 1.00000
Ba4 Ba 0.12287 0.24574 0.59400 1.00000
Ba5 Ba 0.58895 0.17790 0.25000 1.00000
Ba6 Ba 0.41105 0.82210 0.75000 1.00000
Zn1 Zn 0.83055 0.66110 0.88859 1.00000
Zn2 Zn 0.16945 0.33890 0.38859 1.00000
Zn3 Zn 0.83055 0.66110 0.61141 1.00000
Zn4 Zn 0.16945 0.33890 0.11141 1.00000
Au1 Au 0.59504 0.19008 0.44619 1.00000
Au2 Au 0.40496 0.80992 0.94619 1.00000
Au3 Au 0.59504 0.19008 0.05381 1.00000
Au4 Au 0.40496 0.80992 0.55381 1.00000
Au5 Au 0.28907 0.57815 0.25000 1.00000
Au6 Au 0.71093 0.42185 0.75000 1.00000
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