Cs2PI5
Alexandria ALEXAlex-ID: agm005882826 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1393_spg1
CsI3 P CsI
2023-09-03 23:19:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005882826).
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 agm005882826
data_agm005882826
_cell_length_a 10.15769
_cell_length_b 7.37420
_cell_length_c 9.07622
_cell_angle_alpha 75.05898
_cell_angle_beta 46.98731
_cell_angle_gamma 75.66966
_cell_volume 477.82860
_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 0.15568 0.32763 0.28497 1.00000
Cs2 Cs 0.68651 0.77759 0.86655 1.00000
P1 P 0.11070 0.88871 0.79442 1.00000
I1 I 0.84895 0.82484 0.17435 1.00000
I2 I 0.65894 0.31580 0.77513 1.00000
I3 I 0.20018 0.78426 0.38006 1.00000
I4 I 0.20066 0.19978 0.74767 1.00000
I5 I 0.36137 0.65839 0.75386 1.00000
获取直接链接