Rb2YMnS4
Alexandria ALEXAlex-ID: agm004852525 · 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
ABC2D4_272_spg15
Rb7(MnS2)5 RbYS2 Rb(MnS2)4
2023-02-08 05:24:54.315330
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852525).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004852525
data_agm004852525
_cell_length_a 8.56165
_cell_length_b 8.56164
_cell_length_c 8.37259
_cell_angle_alpha 122.51045
_cell_angle_beta 122.51059
_cell_angle_gamma 84.23686
_cell_volume 420.84504
_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 0.49999 0.00001 0.00001 1.00000
Rb2 Rb 0.49999 0.00001 0.49999 1.00000
Rb3 Rb 1.00000 0.99999 0.50003 1.00000
Rb4 Rb 0.50001 0.50000 0.99997 1.00000
Y1 Y 0.00002 0.50001 0.00001 1.00000
Y2 Y 0.99999 0.49998 0.49999 1.00000
Mn1 Mn 0.50006 0.50006 0.50001 1.00000
Mn2 Mn 0.99994 0.99994 0.99999 1.00000
S1 S 0.17502 0.74869 0.97699 1.00000
S2 S 0.75131 0.32498 0.52301 1.00000
S3 S 0.24871 0.67502 0.47701 1.00000
S4 S 0.82498 0.25129 0.02299 1.00000
S5 S 0.71991 0.68862 0.91480 1.00000
S6 S 0.81138 0.78009 0.58520 1.00000
S7 S 0.18851 0.21981 0.41473 1.00000
S8 S 0.28018 0.31149 0.08527 1.00000
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