RbCu(AsCl4)2
Alexandria ALEXAlex-ID: agm004875794 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_467_spg12
Cu3Cl4 Rb3As2Cl9 Cu AsCl3
2022-12-20 02:05:23.518522
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875794).
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
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# CIF generated by HEAS from Alexandria entry agm004875794
data_agm004875794
_cell_length_a 10.09971
_cell_length_b 7.04532
_cell_length_c 10.00523
_cell_angle_alpha 70.64976
_cell_angle_beta 59.68711
_cell_angle_gamma 44.21178
_cell_volume 428.01731
_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 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
As1 As 0.28444 0.24544 0.18568 1.00000
As2 As 0.71556 0.75456 0.81432 1.00000
Cl1 Cl 0.97787 0.35634 0.68793 1.00000
Cl2 Cl 0.74715 0.39455 0.11115 1.00000
Cl3 Cl 0.02213 0.64366 0.31207 1.00000
Cl4 Cl 0.25285 0.60545 0.88885 1.00000
Cl5 Cl 0.48551 0.05485 0.31108 1.00000
Cl6 Cl 0.51449 0.94515 0.68892 1.00000
Cl7 Cl 0.14856 0.05485 0.31108 1.00000
Cl8 Cl 0.85144 0.94515 0.68892 1.00000
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