Ca(Al2Au3)2
Alexandria ALEXAlex-ID: agm006048522 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_3_spg187
AlAu Ca2(AlAu3)3 Al2Au
2023-10-02 10:52:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006048522).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006048522
data_agm006048522
_cell_length_a 4.24268
_cell_length_b 7.47743
_cell_length_c 7.47742
_cell_angle_alpha 119.99998
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 205.43499
_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
Ca1 Ca 0.00000 0.33333 0.66667 1.00000
Al1 Al 0.50000 0.53342 0.46696 1.00000
Al2 Al 0.50000 0.93355 0.46658 1.00000
Al3 Al 0.00000 0.00000 0.00000 1.00000
Al4 Al 0.50000 0.53304 0.06645 1.00000
Au1 Au 0.50000 0.13937 0.86040 1.00000
Au2 Au 0.50000 0.13960 0.27897 1.00000
Au3 Au 0.00000 0.79932 0.59825 1.00000
Au4 Au 0.00000 0.40175 0.20107 1.00000
Au5 Au 0.00000 0.79893 0.20068 1.00000
Au6 Au 0.50000 0.72103 0.86063 1.00000
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