Ac3As2Cl
Alexandria ALEXAlex-ID: agm033954909 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Ac6As5Cl Ac AcCl3
2025-04-15 04:57:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033954909).
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 agm033954909
data_agm033954909
_cell_length_a 14.92895
_cell_length_b 14.24067
_cell_length_c 7.78767
_cell_angle_alpha 79.46040
_cell_angle_beta 69.68588
_cell_angle_gamma 30.85372
_cell_volume 773.13604
_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 0.67073 0.16868 0.81431 1.00000
Ac2 Ac 0.16868 0.67073 0.34628 1.00000
Ac3 Ac 0.57927 0.08132 0.43569 1.00000
Ac4 Ac 0.08132 0.57927 0.90372 1.00000
Ac5 Ac 0.51547 0.98453 0.98453 1.00000
Ac6 Ac 0.98453 0.51547 0.51547 1.00000
Ac7 Ac 0.90372 0.43569 0.08132 1.00000
Ac8 Ac 0.43569 0.90372 0.57927 1.00000
Ac9 Ac 0.34628 0.81431 0.16868 1.00000
Ac10 Ac 0.81431 0.34628 0.67073 1.00000
Ac11 Ac 0.73453 0.26547 0.26547 1.00000
Ac12 Ac 0.26547 0.73453 0.73453 1.00000
As1 As 0.00140 0.00140 0.49860 1.00000
As2 As 0.41544 0.41544 0.58456 1.00000
As3 As 0.83456 0.83456 0.66544 1.00000
As4 As 0.24860 0.24860 0.75140 1.00000
As5 As 0.75140 0.75140 0.24860 1.00000
As6 As 0.66544 0.66544 0.83456 1.00000
As7 As 0.58456 0.58456 0.41544 1.00000
As8 As 0.49860 0.49860 0.00140 1.00000
Cl1 Cl 0.91680 0.91680 0.08320 1.00000
Cl2 Cl 0.33320 0.33320 0.16680 1.00000
Cl3 Cl 0.16680 0.16680 0.33320 1.00000
Cl4 Cl 0.08320 0.08320 0.91680 1.00000
