Rb8PS4
Alexandria ALEXAlex-ID: agm097409581 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_154_spg139
Rb3PS4 Rb3P7 Rb2S
2025-06-18 04:24:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097409581).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097409581
data_agm097409581
_cell_length_a 5.42350
_cell_length_b 9.79264
_cell_length_c 10.89658
_cell_angle_alpha 118.17108
_cell_angle_beta 90.43507
_cell_angle_gamma 89.99369
_cell_volume 510.14867
_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 0.22474 0.12086 0.31578 1.00000
Rb2 Rb 0.22170 0.16569 0.81668 1.00000
Rb3 Rb 0.23448 0.74894 0.39558 1.00000
Rb4 Rb 0.21916 0.67291 0.85968 1.00000
Rb5 Rb 0.73625 0.37858 0.16410 1.00000
Rb6 Rb 0.72440 0.35040 0.59748 1.00000
Rb7 Rb 0.73047 0.76450 0.13845 1.00000
Rb8 Rb 0.73258 0.77888 0.65008 1.00000
P1 P 0.54715 0.00159 0.99502 1.00000
S1 S 0.93717 0.00514 0.99688 1.00000
S2 S 0.73845 0.98490 0.48251 1.00000
S3 S 0.23060 0.52430 0.06148 1.00000
S4 S 0.22287 0.50332 0.52628 1.00000
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