Rh(S4I3)2
Alexandria ALEXAlex-ID: agm072870892 · 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
AB6C8_836_spg2
Rh3S8 S5I3 I
2024-10-12 14:33:24.800180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072870892).
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 agm072870892
data_agm072870892
_cell_length_a 8.75914
_cell_length_b 10.48736
_cell_length_c 7.07844
_cell_angle_alpha 79.22596
_cell_angle_beta 97.26598
_cell_angle_gamma 74.34298
_cell_volume 604.20856
_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
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
S1 S 0.14378 0.83656 0.85277 1.00000
S2 S 0.85622 0.16344 0.14723 1.00000
S3 S 0.62965 0.14173 0.15271 1.00000
S4 S 0.40408 0.46385 0.04664 1.00000
S5 S 0.52734 0.29854 0.27479 1.00000
S6 S 0.37035 0.85827 0.84729 1.00000
S7 S 0.59592 0.53615 0.95336 1.00000
S8 S 0.47266 0.70146 0.72521 1.00000
I1 I 0.79467 0.66558 0.18826 1.00000
I2 I 0.98377 0.19954 0.69126 1.00000
I3 I 0.25965 0.99253 0.26084 1.00000
I4 I 0.20533 0.33442 0.81174 1.00000
I5 I 0.01623 0.80046 0.30874 1.00000
I6 I 0.74035 0.00747 0.73916 1.00000
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