Cs3NdI8
Alexandria ALEXAlex-ID: agm003588560 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_9_spg139
Cs2NdI5 CsI3
2022-04-03 12:06:00.778503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003588560).
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 agm003588560
data_agm003588560
_cell_length_a 8.65360
_cell_length_b 8.65360
_cell_length_c 10.80037
_cell_angle_alpha 113.61668
_cell_angle_beta 113.61668
_cell_angle_gamma 90.00000
_cell_volume 666.45605
_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 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.50000 0.50000 0.00000 1.00000
Cs3 Cs 0.25000 0.75000 0.50000 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
I1 I 0.32731 0.32731 0.21789 1.00000
I2 I 0.32731 0.89057 0.21789 1.00000
I3 I 0.10943 0.67269 0.78211 1.00000
I4 I 0.10943 0.10943 0.78211 1.00000
I5 I 0.89057 0.89057 0.21789 1.00000
I6 I 0.89057 0.32731 0.21789 1.00000
I7 I 0.67269 0.10943 0.78211 1.00000
I8 I 0.67269 0.67269 0.78211 1.00000
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