RbCuAsS2
Alexandria ALEXAlex-ID: agm004995366 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1547_spg13
RbCu3S2 RbAsS2 As
2022-08-04 22:56:00.838619
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004995366).
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 agm004995366
data_agm004995366
_cell_length_a 4.13290
_cell_length_b 7.79032
_cell_length_c 8.76586
_cell_angle_alpha 114.38269
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.05819
_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 0.19929 0.50000 0.75000 1.00000
Rb2 Rb 0.80071 0.50000 0.25000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
As1 As 0.34821 0.00000 0.25000 1.00000
As2 As 0.65179 0.00000 0.75000 1.00000
S1 S 0.70351 0.79274 0.05546 1.00000
S2 S 0.70351 0.20726 0.44454 1.00000
S3 S 0.29649 0.79274 0.55546 1.00000
S4 S 0.29649 0.20726 0.94454 1.00000
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