RbSe2S
Alexandria ALEXAlex-ID: agm005648482 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_748_spg140
RbSe4 Rb2Se5 Rb2S5
2023-07-13 15:36:39.706452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648482).
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 agm005648482
data_agm005648482
_cell_length_a 8.49031
_cell_length_b 7.57952
_cell_length_c 7.57952
_cell_angle_alpha 63.28758
_cell_angle_beta 132.17879
_cell_angle_gamma 132.17879
_cell_volume 267.85788
_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 0.25473 0.78970 0.71441 1.00000
Rb2 Rb 0.75473 0.71441 0.78970 1.00000
Se1 Se 0.09600 0.26934 0.57663 1.00000
Se2 Se 0.59600 0.57663 0.26934 1.00000
Se3 Se 0.41260 0.92611 0.23485 1.00000
Se4 Se 0.91260 0.23485 0.92611 1.00000
S1 S 0.25397 0.24999 0.25347 1.00000
S2 S 0.75397 0.25347 0.24999 1.00000
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