CaAl2ZnAu5
Alexandria ALEXAlex-ID: agm005171850 · 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
Zn2Au Ca2Zn12Au7 Ca2(AlAu3)3 Al2Au
2023-01-06 12:59:34.514185
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005171850).
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 agm005171850
data_agm005171850
_cell_length_a 4.79009
_cell_length_b 5.81012
_cell_length_c 7.82919
_cell_angle_alpha 111.78070
_cell_angle_beta 107.81304
_cell_angle_gamma 90.00000
_cell_volume 191.04463
_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 0.50000 0.00000 1.00000
Al1 Al 0.18404 0.18404 0.36809 1.00000
Al2 Al 0.81596 0.81596 0.63191 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Au1 Au 0.66452 0.91380 0.32904 1.00000
Au2 Au 0.33548 0.08620 0.67096 1.00000
Au3 Au 0.33548 0.58476 0.67096 1.00000
Au4 Au 0.66452 0.41524 0.32904 1.00000
Au5 Au 0.00000 0.00000 0.00000 1.00000
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