CsCuIrI6
Alexandria ALEXAlex-ID: agm005098147 · 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_77_spg149
CsI3 Cu3I4 CsI IrI3
2022-12-14 22:20:54.537586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098147).
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 agm005098147
data_agm005098147
_cell_length_a 7.17551
_cell_length_b 7.17553
_cell_length_c 8.82459
_cell_angle_alpha 90.00302
_cell_angle_beta 89.99696
_cell_angle_gamma 59.99084
_cell_volume 393.45191
_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 0.99994 0.99997 0.99999 1.00000
Cu1 Cu 0.33327 0.33332 0.50000 1.00000
Ir1 Ir 0.66664 0.66667 0.49999 1.00000
I1 I 0.98743 0.37217 0.32627 1.00000
I2 I 0.37214 0.98745 0.67371 1.00000
I3 I 0.64040 0.37218 0.67365 1.00000
I4 I 0.98745 0.64037 0.67359 1.00000
I5 I 0.37215 0.64043 0.32632 1.00000
I6 I 0.64034 0.98749 0.32639 1.00000
获取直接链接