Ca2Al5Ag12
Alexandria ALEXAlex-ID: agm005678680 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_0_spg166
Ca(AlAg2)4 AlAg4 Ca2(AlAg3)3
2023-06-23 01:31:05.317324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678680).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005678680
data_agm005678680
_cell_length_a 7.22720
_cell_length_b 7.22720
_cell_length_c 7.22720
_cell_angle_alpha 81.59832
_cell_angle_beta 81.59831
_cell_angle_gamma 81.59832
_cell_volume 366.42025
_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 0.65722 0.65722 0.65722 1.00000
Ca2 Ca 0.34278 0.34278 0.34278 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
Al3 Al 0.50000 0.00000 0.00000 1.00000
Al4 Al 0.90797 0.90797 0.90797 1.00000
Al5 Al 0.09203 0.09203 0.09203 1.00000
Ag1 Ag 0.30065 0.69935 1.00000 1.00000
Ag2 Ag 0.69935 1.00000 0.30065 1.00000
Ag3 Ag 0.00000 0.30065 0.69935 1.00000
Ag4 Ag 0.69935 0.30065 0.00000 1.00000
Ag5 Ag 0.30065 0.00000 0.69935 1.00000
Ag6 Ag 1.00000 0.69935 0.30065 1.00000
Ag7 Ag 0.34018 0.34018 0.86579 1.00000
Ag8 Ag 0.34018 0.86579 0.34018 1.00000
Ag9 Ag 0.86579 0.34018 0.34018 1.00000
Ag10 Ag 0.65982 0.13421 0.65982 1.00000
Ag11 Ag 0.65982 0.65982 0.13421 1.00000
Ag12 Ag 0.13421 0.65982 0.65982 1.00000
获取直接链接