SrAl2GaAu5
Alexandria ALEXAlex-ID: agm005178487 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_40_spg71
Sr2(AlAu3)3 AlAu Sr2(GaAu2)3
2023-01-06 13:04:22.373025
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178487).
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 agm005178487
data_agm005178487
_cell_length_a 4.82466
_cell_length_b 6.06374
_cell_length_c 7.83583
_cell_angle_alpha 112.76324
_cell_angle_beta 107.93024
_cell_angle_gamma 90.00000
_cell_volume 199.25697
_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
Sr1 Sr 0.00000 0.50000 0.00000 1.00000
Al1 Al 0.18676 0.18676 0.37352 1.00000
Al2 Al 0.81324 0.81324 0.62648 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Au1 Au 0.66636 0.91892 0.33271 1.00000
Au2 Au 0.33364 0.08108 0.66729 1.00000
Au3 Au 0.33364 0.58621 0.66729 1.00000
Au4 Au 0.66636 0.41379 0.33271 1.00000
Au5 Au 0.00000 0.00000 0.00000 1.00000
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