HRhS2
Alexandria ALEXAlex-ID: agm003078286 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1703_spg14
Rh2S3 H3RhS3
2015-08-11 20:21:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003078286).
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 agm003078286
data_agm003078286
_cell_length_a 13.11820
_cell_length_b 5.07078
_cell_length_c 6.47826
_cell_angle_alpha 90.00000
_cell_angle_beta 144.90463
_cell_angle_gamma 90.00000
_cell_volume 247.75869
_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
H1 H 0.68399 0.07575 0.64640 1.00000
H2 H 0.31601 0.92425 0.35360 1.00000
H3 H 0.81601 0.57575 0.85360 1.00000
H4 H 0.18399 0.42425 0.14640 1.00000
S1 S 0.87574 0.13167 0.61757 1.00000
S2 S 0.12426 0.86833 0.38243 1.00000
S3 S 0.62426 0.63167 0.88243 1.00000
S4 S 0.37574 0.36834 0.11757 1.00000
S5 S 0.11185 0.76098 0.66521 1.00000
S6 S 0.88815 0.23902 0.33479 1.00000
S7 S 0.38815 0.26098 0.83479 1.00000
S8 S 0.61185 0.73902 0.16521 1.00000
Rh1 Rh 0.17168 0.13112 0.97573 1.00000
Rh2 Rh 0.82832 0.86888 0.02427 1.00000
Rh3 Rh 0.32832 0.63112 0.52427 1.00000
Rh4 Rh 0.67168 0.36888 0.47573 1.00000
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