K3Rb7In2
Alexandria ALEXAlex-ID: agm024679697 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_633_spg1
K8In11 K Rb
2025-05-18 21:33:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024679697).
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 agm024679697
data_agm024679697
_cell_length_a 9.17143
_cell_length_b 9.37033
_cell_length_c 13.32108
_cell_angle_alpha 85.24071
_cell_angle_beta 74.92166
_cell_angle_gamma 50.80918
_cell_volume 851.64350
_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 0.00252 0.97722 0.03519 1.00000
K2 K 0.28968 0.78079 0.55208 1.00000
K3 K 0.76866 0.16431 0.43274 1.00000
Rb1 Rb 0.97640 0.51666 0.49473 1.00000
Rb2 Rb 0.98862 0.67641 0.82508 1.00000
Rb3 Rb 0.64959 0.41846 0.82498 1.00000
Rb4 Rb 0.41346 0.06231 0.74566 1.00000
Rb5 Rb 0.99213 0.41214 0.11760 1.00000
Rb6 Rb 0.49843 0.97620 0.27555 1.00000
Rb7 Rb 0.39305 0.54030 0.18912 1.00000
In1 In 0.49163 0.84655 0.01032 1.00000
In2 In 0.53583 0.12864 0.99694 1.00000
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