BaAcAu2
Alexandria ALEXAlex-ID: agm005661014 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2883_spg63
AcAu BaAu
2023-07-11 19:41:44.361380
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661014).
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 agm005661014
data_agm005661014
_cell_length_a 5.62665
_cell_length_b 6.85057
_cell_length_c 7.94521
_cell_angle_alpha 125.44761
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 249.48855
_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 0.25000 0.23160 0.11586 1.00000
Ba2 Ba 0.75000 0.76840 0.88414 1.00000
Ac1 Ac 0.75000 0.73958 0.36974 1.00000
Ac2 Ac 0.25000 0.26042 0.63026 1.00000
Au1 Au 0.25000 0.75105 0.15598 1.00000
Au2 Au 0.75000 0.24895 0.84402 1.00000
Au3 Au 0.75000 0.24882 0.40496 1.00000
Au4 Au 0.25000 0.75118 0.59504 1.00000
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