RbBaY2CuS5
Alexandria ALEXAlex-ID: agm010884019 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E5_17_spg63
RbYS2 BaYCuS3
2024-04-10 22:35:13.271147
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010884019).
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 agm010884019
data_agm010884019
_cell_length_a 7.66026
_cell_length_b 7.66026
_cell_length_c 17.48178
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 149.32469
_cell_volume 523.34671
_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 0.02114 0.97886 0.25000 1.00000
Rb2 Rb 0.97886 0.02114 0.75000 1.00000
Ba1 Ba 0.50000 0.50000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.23178 0.76822 0.60465 1.00000
Y2 Y 0.76822 0.23178 0.39535 1.00000
Y3 Y 0.76822 0.23178 0.10465 1.00000
Y4 Y 0.23178 0.76822 0.89535 1.00000
Cu1 Cu 0.28896 0.71104 0.25000 1.00000
Cu2 Cu 0.71104 0.28896 0.75000 1.00000
S1 S 0.15435 0.84565 0.04728 1.00000
S2 S 0.84565 0.15435 0.95272 1.00000
S3 S 0.84565 0.15435 0.54728 1.00000
S4 S 0.15435 0.84565 0.45272 1.00000
S5 S 0.38270 0.61730 0.14304 1.00000
S6 S 0.61730 0.38270 0.85696 1.00000
S7 S 0.61730 0.38270 0.64304 1.00000
S8 S 0.38270 0.61730 0.35696 1.00000
S9 S 0.70077 0.29923 0.25000 1.00000
S10 S 0.29923 0.70077 0.75000 1.00000
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