CsPuSbI6
Alexandria ALEXAlex-ID: agm005100127 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Cs3Sb2I9 PuI3 Sb
2022-12-18 18:53:49.210516
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100127).
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 agm005100127
data_agm005100127
_cell_length_a 8.26177
_cell_length_b 8.27421
_cell_length_c 8.16746
_cell_angle_alpha 90.02406
_cell_angle_beta 90.05517
_cell_angle_gamma 60.12286
_cell_volume 484.12034
_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
Cs1 Cs 0.99978 0.00041 0.99992 1.00000
Pu1 Pu 0.66636 0.66790 0.50004 1.00000
Sb1 Sb 0.33407 0.33072 0.50004 1.00000
I1 I 0.00392 0.38782 0.27673 1.00000
I2 I 0.39262 0.00543 0.72742 1.00000
I3 I 0.60948 0.38608 0.72185 1.00000
I4 I 0.00834 0.60660 0.72171 1.00000
I5 I 0.38373 0.60853 0.27936 1.00000
I6 I 0.60147 0.00656 0.27284 1.00000
获取直接链接