Ca(AcAu)3
Alexandria ALEXAlex-ID: agm003545274 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_288_spg12
Ca(AcAu)2 AcAu
2022-03-23 08:39:53.670417
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545274).
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 agm003545274
data_agm003545274
_cell_length_a 7.67472
_cell_length_b 7.67472
_cell_length_c 7.86675
_cell_angle_alpha 91.33720
_cell_angle_beta 91.33720
_cell_angle_gamma 98.84211
_cell_volume 457.56016
_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 0.74655 0.74655 0.86306 1.00000
Ca2 Ca 0.25345 0.25345 0.13694 1.00000
Ac1 Ac 0.65707 0.65707 0.35887 1.00000
Ac2 Ac 0.17621 0.82379 0.50000 1.00000
Ac3 Ac 0.82379 0.17621 0.50000 1.00000
Ac4 Ac 0.25223 0.74777 0.00000 1.00000
Ac5 Ac 0.74777 0.25223 0.00000 1.00000
Ac6 Ac 0.34293 0.34293 0.64113 1.00000
Au1 Au 0.94002 0.94002 0.18086 1.00000
Au2 Au 0.98425 0.50477 0.72774 1.00000
Au3 Au 0.50477 0.98425 0.72774 1.00000
Au4 Au 0.01575 0.49523 0.27226 1.00000
Au5 Au 0.49523 0.01575 0.27226 1.00000
Au6 Au 0.05998 0.05998 0.81914 1.00000
获取直接链接