Th4AlAu
Alexandria ALEXAlex-ID: agm013428958 · 空间群: I422 (#97)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2333_spg119
Th4AlAu
2025-04-13 21:01:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013428958).
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 agm013428958
data_agm013428958
_cell_length_a 6.13523
_cell_length_b 6.13523
_cell_length_c 6.13523
_cell_angle_alpha 102.07523
_cell_angle_beta 102.07523
_cell_angle_gamma 125.56373
_cell_volume 167.05820
_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
Th1 Th 0.09251 0.59251 0.18501 1.00000
Th2 Th 0.40749 0.90749 0.81499 1.00000
Th3 Th 0.59251 0.40749 0.50000 1.00000
Th4 Th 0.90749 0.09251 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
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