Rb2CoRhS4
Alexandria ALEXAlex-ID: agm004769986 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_370_spg70
Rb2(RhS2)3 RbRhS2 RbS Co8RhS8
2023-01-30 13:14:17.637500
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769986).
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 agm004769986
data_agm004769986
_cell_length_a 5.38551
_cell_length_b 7.34269
_cell_length_c 11.82805
_cell_angle_alpha 85.21090
_cell_angle_beta 76.84074
_cell_angle_gamma 68.48615
_cell_volume 423.71669
_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 0.17934 0.00000 0.64133 1.00000
Rb2 Rb 0.82066 1.00000 0.35867 1.00000
Rb3 Rb 0.57066 0.50000 0.85867 1.00000
Rb4 Rb 0.92934 0.50000 0.14133 1.00000
Co1 Co 0.25000 0.50000 0.50000 1.00000
Co2 Co 0.50000 0.00000 0.00000 1.00000
Rh1 Rh 0.75000 0.50000 0.50000 1.00000
Rh2 Rh 0.00000 0.00000 0.00000 1.00000
S1 S 0.30311 0.81623 0.10821 1.00000
S2 S 0.22756 0.18377 0.89179 1.00000
S3 S 0.88065 0.81623 0.89179 1.00000
S4 S 0.58868 0.18377 0.10821 1.00000
S5 S 0.44689 0.68377 0.39179 1.00000
S6 S 0.52244 0.31623 0.60821 1.00000
S7 S 0.86935 0.68377 0.60821 1.00000
S8 S 0.16132 0.31623 0.39179 1.00000
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