K3Rb
Alexandria ALEXAlex-ID: agm025998635 · 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
AB3_50_spg166
Rb K
2025-05-16 16:59:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025998635).
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
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# CIF generated by HEAS from Alexandria entry agm025998635
data_agm025998635
_cell_length_a 8.71348
_cell_length_b 8.72464
_cell_length_c 15.56755
_cell_angle_alpha 73.55276
_cell_angle_beta 73.77596
_cell_angle_gamma 60.07340
_cell_volume 970.02630
_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 0.33180 0.33510 0.99848 1.00000
K2 K 0.66820 0.66490 0.00152 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
K4 K 0.58970 0.58460 0.74511 1.00000
K5 K 0.58515 0.08177 0.74569 1.00000
K6 K 0.08198 0.58955 0.74357 1.00000
K7 K 0.41030 0.41540 0.25489 1.00000
K8 K 0.91802 0.41045 0.25643 1.00000
K9 K 0.41485 0.91823 0.25431 1.00000
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Rb2 Rb 0.14602 0.14502 0.56423 1.00000
Rb3 Rb 0.85398 0.85498 0.43577 1.00000
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