K8Rb3Cd2
Alexandria ALEXAlex-ID: agm005644202 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_223_spg10
K2Cd3 K Rb
2023-06-15 22:50:26.095557
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644202).
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 agm005644202
data_agm005644202
_cell_length_a 6.72575
_cell_length_b 9.61204
_cell_length_c 13.30644
_cell_angle_alpha 78.71944
_cell_angle_beta 89.93613
_cell_angle_gamma 89.96596
_cell_volume 843.61720
_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
K1 K 0.99905 0.32785 0.41632 1.00000
K2 K 0.00095 0.67215 0.58368 1.00000
K3 K 0.99934 0.80067 0.27244 1.00000
K4 K 0.00066 0.19933 0.72756 1.00000
K5 K 0.50087 0.94689 0.65371 1.00000
K6 K 0.50050 0.46881 0.78645 1.00000
K7 K 0.49950 0.53119 0.21355 1.00000
K8 K 0.49913 0.05311 0.34629 1.00000
Rb1 Rb 0.50000 0.00000 0.00000 1.00000
Rb2 Rb 0.99977 0.27491 0.07764 1.00000
Rb3 Rb 0.00023 0.72509 0.92236 1.00000
Cd1 Cd 0.50097 0.65586 0.46209 1.00000
Cd2 Cd 0.49903 0.34414 0.53791 1.00000
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