Rb2Nd4Cl9O2
Alexandria ALEXAlex-ID: agm008602829 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C4D9_1_spg11
Rb2NdCl5 NdClO Nd2Cl3O
2025-03-12 09:29:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008602829).
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 agm008602829
data_agm008602829
_cell_length_a 9.49254
_cell_length_b 11.33774
_cell_length_c 9.47782
_cell_angle_alpha 90.00000
_cell_angle_beta 105.86520
_cell_angle_gamma 90.00000
_cell_volume 981.18453
_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
Rb1 Rb 0.72056 0.53715 0.41935 1.00000
Rb2 Rb 0.27944 0.03715 0.58065 1.00000
Rb3 Rb 0.27944 0.46285 0.58065 1.00000
Rb4 Rb 0.72056 0.96285 0.41935 1.00000
Nd1 Nd 0.88754 0.25000 0.15867 1.00000
Nd2 Nd 0.11246 0.75000 0.84133 1.00000
Nd3 Nd 0.81492 0.54764 0.95383 1.00000
Nd4 Nd 0.18508 0.04764 0.04617 1.00000
Nd5 Nd 0.18508 0.45236 0.04617 1.00000
Nd6 Nd 0.11774 0.75000 0.22106 1.00000
Nd7 Nd 0.88226 0.25000 0.77894 1.00000
Nd8 Nd 0.81492 0.95236 0.95383 1.00000
Cl1 Cl 0.35914 0.58033 0.29080 1.00000
Cl2 Cl 0.35082 0.91317 0.90071 1.00000
Cl3 Cl 0.78453 0.75000 0.13748 1.00000
Cl4 Cl 0.21547 0.25000 0.86252 1.00000
Cl5 Cl 0.00399 0.49845 0.28463 1.00000
Cl6 Cl 0.64086 0.41967 0.70920 1.00000
Cl7 Cl 0.16121 0.75000 0.54216 1.00000
Cl8 Cl 0.83879 0.25000 0.45784 1.00000
Cl9 Cl 0.35914 0.91967 0.29080 1.00000
Cl10 Cl 0.64918 0.08683 0.09929 1.00000
Cl11 Cl 0.99601 0.99845 0.71537 1.00000
Cl12 Cl 0.35082 0.58683 0.90071 1.00000
Cl13 Cl 0.99601 0.50155 0.71537 1.00000
Cl14 Cl 0.64918 0.41317 0.09929 1.00000
Cl15 Cl 0.64086 0.08033 0.70920 1.00000
Cl16 Cl 0.00399 0.00155 0.28463 1.00000
Cl17 Cl 0.77415 0.75000 0.75291 1.00000
Cl18 Cl 0.22585 0.25000 0.24709 1.00000
O1 O 0.05020 0.87719 0.01509 1.00000
O2 O 0.94980 0.12281 0.98491 1.00000
O3 O 0.05020 0.62281 0.01509 1.00000
O4 O 0.94980 0.37719 0.98491 1.00000
