Ca(AcAg)3
Alexandria ALEXAlex-ID: agm003545003 · 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
Ca3(AcAg2)2 AcAg Ac
2022-04-25 20:19:21.231924
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545003).
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 agm003545003
data_agm003545003
_cell_length_a 7.78795
_cell_length_b 7.78795
_cell_length_c 7.74761
_cell_angle_alpha 91.20062
_cell_angle_beta 91.20062
_cell_angle_gamma 95.79305
_cell_volume 467.28177
_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 0.74745 0.74745 0.87098 1.00000
Ca2 Ca 0.25255 0.25255 0.12902 1.00000
Ac1 Ac 0.65589 0.65589 0.37775 1.00000
Ac2 Ac 0.17540 0.82460 0.50000 1.00000
Ac3 Ac 0.82460 0.17540 0.50000 1.00000
Ac4 Ac 0.26381 0.73619 0.00000 1.00000
Ac5 Ac 0.73619 0.26381 0.00000 1.00000
Ac6 Ac 0.34411 0.34411 0.62225 1.00000
Ag1 Ag 0.93930 0.93930 0.17305 1.00000
Ag2 Ag 0.98487 0.49867 0.72552 1.00000
Ag3 Ag 0.49867 0.98487 0.72552 1.00000
Ag4 Ag 0.01513 0.50133 0.27448 1.00000
Ag5 Ag 0.50133 0.01513 0.27448 1.00000
Ag6 Ag 0.06070 0.06070 0.82695 1.00000
获取直接链接