Ba3Tl3Au8
Alexandria ALEXAlex-ID: agm005684223 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_19_spg12
Tl2Au BaAu5 BaAu2
2023-06-29 09:26:40.436654
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684223).
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 agm005684223
data_agm005684223
_cell_length_a 5.06169
_cell_length_b 9.36310
_cell_length_c 9.36310
_cell_angle_alpha 63.97449
_cell_angle_beta 74.31787
_cell_angle_gamma 74.31787
_cell_volume 377.95915
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.79196 0.20804 0.20804 1.00000
Ba3 Ba 0.20804 0.79196 0.79196 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.79655 0.20345 1.00000
Tl3 Tl 1.00000 0.20345 0.79655 1.00000
Au1 Au 0.64516 0.07896 0.63072 1.00000
Au2 Au 0.35484 0.92104 0.36928 1.00000
Au3 Au 0.64516 0.63072 0.07896 1.00000
Au4 Au 0.35484 0.36928 0.92104 1.00000
Au5 Au 0.83574 0.80525 0.52327 1.00000
Au6 Au 0.16426 0.19475 0.47673 1.00000
Au7 Au 0.83574 0.52327 0.80525 1.00000
Au8 Au 0.16426 0.47673 0.19475 1.00000
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