Rb4Zr3CuSe8
Alexandria ALEXAlex-ID: agm004720004 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
Rb(ZrSe2)4 Rb2ZrSe3 RbZrCuSe3 Cu
2022-07-05 09:04:27.265960
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004720004).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004720004
data_agm004720004
_cell_length_a 8.02846
_cell_length_b 9.19330
_cell_length_c 8.03969
_cell_angle_alpha 115.98748
_cell_angle_beta 119.95381
_cell_angle_gamma 90.00000
_cell_volume 443.53953
_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 0.50000 0.00000 0.00000 1.00000
Rb2 Rb 0.50000 0.00000 0.50000 1.00000
Rb3 Rb 0.00000 0.00000 0.00000 1.00000
Rb4 Rb 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.50000 0.50000 0.50000 1.00000
Zr3 Zr 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.22894 0.68444 0.95553 1.00000
Se2 Se 0.22953 0.68496 0.45905 1.00000
Se3 Se 0.26874 0.30601 0.53747 1.00000
Se4 Se 0.72660 0.68444 0.95553 1.00000
Se5 Se 0.27340 0.31556 0.04447 1.00000
Se6 Se 0.73126 0.69399 0.46253 1.00000
Se7 Se 0.77047 0.31504 0.54095 1.00000
Se8 Se 0.77106 0.31556 0.04447 1.00000
获取直接链接