Rb2Gd4Cu4S9
Alexandria ALEXAlex-ID: agm005259760 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C4D9_0_spg5
RbGd2CuS4 RbCu3S2 GdCuS2
2022-12-12 13:08:36.671239
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259760).
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 agm005259760
data_agm005259760
_cell_length_a 3.99624
_cell_length_b 7.28406
_cell_length_c 15.46341
_cell_angle_alpha 82.06748
_cell_angle_beta 82.57571
_cell_angle_gamma 74.07885
_cell_volume 426.73662
_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 0.97336 0.28275 0.77053 1.00000
Rb2 Rb 0.02664 0.71725 0.22947 1.00000
Gd1 Gd 0.76809 0.86032 0.60349 1.00000
Gd2 Gd 0.23191 0.13968 0.39651 1.00000
Gd3 Gd 0.34578 0.25490 0.05353 1.00000
Gd4 Gd 0.65422 0.74510 0.94647 1.00000
Cu1 Cu 0.75111 0.26974 0.22804 1.00000
Cu2 Cu 0.24889 0.73026 0.77196 1.00000
Cu3 Cu 0.56854 0.32283 0.54008 1.00000
Cu4 Cu 0.43146 0.67717 0.45992 1.00000
S1 S 0.86241 0.84960 0.42558 1.00000
S2 S 0.13759 0.15040 0.57442 1.00000
S3 S 0.70304 0.49250 0.10142 1.00000
S4 S 0.29696 0.50750 0.89858 1.00000
S5 S 0.60764 0.40816 0.37656 1.00000
S6 S 0.39236 0.59184 0.62344 1.00000
S7 S 0.34036 0.09653 0.22275 1.00000
S8 S 0.65964 0.90347 0.77725 1.00000
S9 S 0.00000 0.00000 0.00000 1.00000
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