AcAsAu3
Alexandria ALEXAlex-ID: agm005902243 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4_spg107
Ac2As3Au5 AcAu6 AcAs
2023-07-02 20:19:23.273107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005902243).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005902243
data_agm005902243
_cell_length_a 4.60573
_cell_length_b 4.60573
_cell_length_c 6.41724
_cell_angle_alpha 68.54374
_cell_angle_beta 68.54374
_cell_angle_gamma 90.32433
_cell_volume 116.37481
_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
Ac1 Ac 0.40355 0.40355 0.19560 1.00000
As1 As 0.76329 0.76329 0.44415 1.00000
Au1 Au 0.13964 0.67031 0.69049 1.00000
Au2 Au 0.67031 0.13964 0.69049 1.00000
Au3 Au 0.02016 0.02016 0.98536 1.00000
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