Rb8GaS4
Alexandria ALEXAlex-ID: agm097939147 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1386_spg8
Rb2S RbGa3 Rb3GaS3
2025-06-19 09:57:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097939147).
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 agm097939147
data_agm097939147
_cell_length_a 4.99024
_cell_length_b 9.53466
_cell_length_c 12.38338
_cell_angle_alpha 62.66534
_cell_angle_beta 78.37852
_cell_angle_gamma 89.99299
_cell_volume 509.78612
_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 0.58048 0.92719 0.37731 1.00000
Rb2 Rb 0.80454 0.88139 0.92905 1.00000
Rb3 Rb 0.96524 0.49907 0.60735 1.00000
Rb4 Rb 0.45296 0.13376 0.63226 1.00000
Rb5 Rb 0.15087 0.73439 0.23619 1.00000
Rb6 Rb 0.10713 0.32618 0.32631 1.00000
Rb7 Rb 0.74648 0.39997 0.04572 1.00000
Rb8 Rb 0.39700 0.69318 0.74302 1.00000
Ga1 Ga 0.30389 0.19780 0.93208 1.00000
S1 S 0.19788 0.11784 0.14321 1.00000
S2 S 0.25971 0.64062 0.01916 1.00000
S3 S 0.55468 0.51460 0.42903 1.00000
S4 S 0.97915 0.93402 0.57931 1.00000
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