Ac3As2I
Alexandria ALEXAlex-ID: agm005754740 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_230_spg63
Ac6As5I Ac2AsI2 Ac
2023-08-07 04:29:42.411097
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754740).
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 agm005754740
data_agm005754740
_cell_length_a 5.27664
_cell_length_b 7.63481
_cell_length_c 11.55072
_cell_angle_alpha 90.00002
_cell_angle_beta 90.00000
_cell_angle_gamma 110.21614
_cell_volume 436.66762
_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 0.62331 0.24662 0.04076 1.00000
Ac2 Ac 0.08907 0.17814 0.75000 1.00000
Ac3 Ac 0.62331 0.24662 0.45924 1.00000
Ac4 Ac 0.91093 0.82186 0.25000 1.00000
Ac5 Ac 0.37669 0.75338 0.95924 1.00000
Ac6 Ac 0.37669 0.75338 0.54076 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
As2 As 0.00000 0.00000 0.50000 1.00000
As3 As 0.50306 0.00612 0.25000 1.00000
As4 As 0.49694 0.99388 0.75000 1.00000
I1 I 0.23466 0.46932 0.25000 1.00000
I2 I 0.76534 0.53068 0.75000 1.00000
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