AlAu2Se
Alexandria ALEXAlex-ID: agm002789618 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_33_spg122
AlAu4 Al2Se3 Au
2016-03-15 12:20:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002789618).
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 agm002789618
data_agm002789618
_cell_length_a 6.63031
_cell_length_b 6.63031
_cell_length_c 6.31138
_cell_angle_alpha 58.31386
_cell_angle_beta 58.31386
_cell_angle_gamma 90.00000
_cell_volume 185.74801
_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
Au1 Au 0.61053 0.12500 0.25000 1.00000
Au2 Au 0.13947 0.62500 0.25000 1.00000
Au3 Au 0.37500 0.38947 0.75000 1.00000
Au4 Au 0.87500 0.86053 0.75000 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.25000 0.75000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.75000 0.25000 0.50000 1.00000
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