K2RbS8
Alexandria ALEXAlex-ID: agm005990258 · 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
AB2C8_2221_spg2
K2S3 KS3 Rb2S5
2023-09-30 17:04:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990258).
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 agm005990258
data_agm005990258
_cell_length_a 6.72295
_cell_length_b 6.23418
_cell_length_c 10.02838
_cell_angle_alpha 103.37032
_cell_angle_beta 109.86674
_cell_angle_gamma 103.51795
_cell_volume 361.48188
_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
K1 K 0.19542 0.50478 0.33221 1.00000
K2 K 0.80458 0.49522 0.66779 1.00000
Rb1 Rb 0.50000 0.00000 0.00000 1.00000
S1 S 0.72997 0.81396 0.36361 1.00000
S2 S 0.32096 0.53525 0.68428 1.00000
S3 S 0.19046 0.02851 0.42067 1.00000
S4 S 0.96294 0.32571 0.96167 1.00000
S5 S 0.80954 0.97149 0.57933 1.00000
S6 S 0.67904 0.46475 0.31572 1.00000
S7 S 0.27003 0.18604 0.63639 1.00000
S8 S 0.03706 0.67429 0.03833 1.00000
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