Cs5(NdI6)2
Alexandria ALEXAlex-ID: agm005658441 · 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
A2B5C12_323_spg139
Cs3NdI6 Cs2NdI5 CsI3
2023-06-27 15:43:42.485444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658441).
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 agm005658441
data_agm005658441
_cell_length_a 13.49925
_cell_length_b 11.06440
_cell_length_c 11.06440
_cell_angle_alpha 60.69585
_cell_angle_beta 52.44435
_cell_angle_gamma 52.44435
_cell_volume 1020.16088
_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 0.99712 0.25150 0.25150 1.00000
Cs2 Cs 0.50005 0.25398 0.25398 1.00000
Cs3 Cs 0.50000 0.00000 0.00000 1.00000
Cs4 Cs 0.49995 0.74602 0.74602 1.00000
Cs5 Cs 0.00288 0.74850 0.74850 1.00000
Nd1 Nd 0.00000 0.74992 0.25008 1.00000
Nd2 Nd 1.00000 0.25008 0.74992 1.00000
I1 I 0.13720 0.86206 0.86206 1.00000
I2 I 0.23431 0.08150 0.45174 1.00000
I3 I 0.23431 0.45174 0.08150 1.00000
I4 I 0.76545 0.18603 0.81567 1.00000
I5 I 0.76545 0.81567 0.18603 1.00000
I6 I 0.86244 0.49931 0.49931 1.00000
I7 I 0.13756 0.50069 0.50069 1.00000
I8 I 0.23455 0.81397 0.18433 1.00000
I9 I 0.23455 0.18433 0.81397 1.00000
I10 I 0.76569 0.91850 0.54826 1.00000
I11 I 0.76569 0.54826 0.91850 1.00000
I12 I 0.86280 0.13794 0.13794 1.00000
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