Cu3Rh3S8
Alexandria ALEXAlex-ID: agm005696796 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_4_spg166
Rh3S8 Cu(RhS2)2 CuS
2023-06-29 11:14:38.744184
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696796).
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 agm005696796
data_agm005696796
_cell_length_a 6.96356
_cell_length_b 6.96356
_cell_length_c 6.96356
_cell_angle_alpha 60.33207
_cell_angle_beta 60.33206
_cell_angle_gamma 60.33207
_cell_volume 240.56358
_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
Cu1 Cu 0.37669 0.37669 0.37669 1.00000
Cu2 Cu 0.62331 0.62331 0.62331 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.50000 0.00000 0.00000 1.00000
Rh2 Rh 0.00000 0.50000 0.00000 1.00000
Rh3 Rh 0.00000 0.00000 0.50000 1.00000
S1 S 0.75963 0.75963 0.75963 1.00000
S2 S 0.22245 0.75853 0.75853 1.00000
S3 S 0.75853 0.22245 0.75853 1.00000
S4 S 0.75853 0.75853 0.22245 1.00000
S5 S 0.24037 0.24037 0.24037 1.00000
S6 S 0.77755 0.24147 0.24147 1.00000
S7 S 0.24147 0.77755 0.24147 1.00000
S8 S 0.24147 0.24147 0.77755 1.00000
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