RbCu2Se3
Alexandria ALEXAlex-ID: agm005689564 · 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
AB2C3_58_spg63
RbCuSe4 Rb2Se5 Rb(CuSe)3
2023-08-17 13:36:44.921345
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689564).
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 agm005689564
data_agm005689564
_cell_length_a 5.53104
_cell_length_b 7.35845
_cell_length_c 8.55540
_cell_angle_alpha 115.47064
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00000
_cell_volume 314.36006
_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 0.75000 0.27656 0.55313 1.00000
Rb2 Rb 0.25000 0.72344 0.44687 1.00000
Cu1 Cu 0.50000 0.18334 0.00000 1.00000
Cu2 Cu 0.50000 0.81666 1.00000 1.00000
Cu3 Cu 0.00000 0.81666 1.00000 1.00000
Cu4 Cu 0.00000 0.18334 0.00000 1.00000
Se1 Se 0.25000 0.55949 0.78654 1.00000
Se2 Se 0.75000 0.44051 0.21346 1.00000
Se3 Se 0.75000 0.77295 0.21346 1.00000
Se4 Se 0.25000 0.22705 0.78654 1.00000
Se5 Se 0.25000 0.10127 0.20254 1.00000
Se6 Se 0.75000 0.89873 0.79746 1.00000
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