Ba6NaAu2
Alexandria ALEXAlex-ID: agm005664059 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1490_spg146
Ba3Au Ba3Na3Au
2023-07-08 20:26:22.086352
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664059).
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 agm005664059
data_agm005664059
_cell_length_a 8.47535
_cell_length_b 8.47534
_cell_length_c 8.90637
_cell_angle_alpha 61.58838
_cell_angle_beta 61.58839
_cell_angle_gamma 60.00000
_cell_volume 462.93521
_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 0.44048 0.30069 0.38822 1.00000
Ba2 Ba 0.30069 0.87060 0.38822 1.00000
Ba3 Ba 0.87060 0.44048 0.38822 1.00000
Ba4 Ba 0.37049 0.71976 0.88833 1.00000
Ba5 Ba 0.71976 0.02142 0.88833 1.00000
Ba6 Ba 0.02142 0.37049 0.88833 1.00000
Na1 Na 0.86971 0.86971 0.39087 1.00000
Au1 Au 0.30174 0.30174 0.09479 1.00000
Au2 Au 0.43943 0.43943 0.68172 1.00000
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