Rb5(PS6)2
Alexandria ALEXAlex-ID: agm005647490 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_524_spg2
RbS3 Rb4P2S9
2023-06-26 09:09:59.157316
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647490).
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 agm005647490
data_agm005647490
_cell_length_a 10.31568
_cell_length_b 10.61943
_cell_length_c 19.24656
_cell_angle_alpha 154.12750
_cell_angle_beta 137.86681
_cell_angle_gamma 45.90263
_cell_volume 614.25723
_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 0.66328 0.61678 0.42279 1.00000
Rb2 Rb 0.72280 0.80762 0.26297 1.00000
Rb3 Rb 0.00000 0.50000 0.00000 1.00000
Rb4 Rb 0.27720 0.19238 0.73703 1.00000
Rb5 Rb 0.33672 0.38322 0.57721 1.00000
P1 P 0.27064 0.98149 0.97162 1.00000
P2 P 0.72936 0.01851 0.02838 1.00000
S1 S 0.22915 0.89507 0.16973 1.00000
S2 S 0.03134 0.18274 0.18668 1.00000
S3 S 0.30481 0.32910 0.22856 1.00000
S4 S 0.02392 0.58810 0.42480 1.00000
S5 S 0.19090 0.71812 0.33572 1.00000
S6 S 0.52141 0.32175 0.06244 1.00000
S7 S 0.47859 0.67825 0.93756 1.00000
S8 S 0.97608 0.41190 0.57520 1.00000
S9 S 0.80910 0.28188 0.66428 1.00000
S10 S 0.96866 0.81726 0.81332 1.00000
S11 S 0.69519 0.67090 0.77144 1.00000
S12 S 0.77085 0.10493 0.83027 1.00000
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