Cs2KRb5Pd
Alexandria ALEXAlex-ID: agm005167992 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_4_spg107
Cs Cs6K7 KPd2 Rb
2023-01-09 10:17:19.928707
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167992).
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 agm005167992
data_agm005167992
_cell_length_a 10.06892
_cell_length_b 10.06892
_cell_length_c 10.06892
_cell_angle_alpha 89.84407
_cell_angle_beta 120.09007
_cell_angle_gamma 120.09007
_cell_volume 720.84321
_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
Cs1 Cs 0.50000 0.24976 0.74976 1.00000
Cs2 Cs 0.50000 0.74976 0.24976 1.00000
K1 K 0.00000 0.76907 0.76907 1.00000
Rb1 Rb 0.47740 0.23815 0.23815 1.00000
Rb2 Rb 0.52260 0.76075 0.76075 1.00000
Rb3 Rb 0.00000 0.76075 0.23815 1.00000
Rb4 Rb 0.00000 0.23815 0.76075 1.00000
Rb5 Rb 1.00000 0.23559 0.23559 1.00000
Pd1 Pd 1.00000 0.99806 0.99806 1.00000
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