Ac5(ThSe6)2
Alexandria ALEXAlex-ID: agm003369999 · 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
A2B5C12_109_spg12
AcSe2 Ac2ThSe5
2022-02-08 08:47:58.666122
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003369999).
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 agm003369999
data_agm003369999
_cell_length_a 8.23427
_cell_length_b 9.44638
_cell_length_c 9.95613
_cell_angle_alpha 105.99829
_cell_angle_beta 90.00000
_cell_angle_gamma 115.83890
_cell_volume 663.51869
_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
Ac1 Ac 0.29655 0.59310 0.63744 1.00000
Ac2 Ac 0.31161 0.62323 0.17184 1.00000
Ac3 Ac 0.00000 0.00000 0.50000 1.00000
Ac4 Ac 0.68839 0.37677 0.82816 1.00000
Ac5 Ac 0.70345 0.40690 0.36256 1.00000
Th1 Th 0.74956 0.00000 0.00000 1.00000
Th2 Th 0.25044 1.00000 0.00000 1.00000
Se1 Se 0.99326 0.98653 0.19352 1.00000
Se2 Se 0.09645 0.64680 0.90860 1.00000
Se3 Se 0.55035 0.64680 0.90860 1.00000
Se4 Se 0.10319 0.70122 0.43277 1.00000
Se5 Se 0.59803 0.70122 0.43277 1.00000
Se6 Se 0.49671 0.99341 0.78765 1.00000
Se7 Se 0.50329 0.00659 0.21235 1.00000
Se8 Se 0.89681 0.29878 0.56723 1.00000
Se9 Se 0.40197 0.29878 0.56723 1.00000
Se10 Se 0.90355 0.35320 0.09140 1.00000
Se11 Se 0.44965 0.35320 0.09140 1.00000
Se12 Se 0.00674 0.01347 0.80648 1.00000
获取直接链接