K3Rb3Na8
Alexandria ALEXAlex-ID: agm003376580 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_27_spg71
Na Rb KNa2
2022-02-09 01:00:05.413170
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003376580).
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 agm003376580
data_agm003376580
_cell_length_a 5.04542
_cell_length_b 12.80460
_cell_length_c 12.80460
_cell_angle_alpha 76.65082
_cell_angle_beta 78.63749
_cell_angle_gamma 78.63749
_cell_volume 779.08959
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.77232 0.22768 1.00000
K3 K 0.00000 0.22768 0.77232 1.00000
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Rb2 Rb 0.80177 0.19823 0.19823 1.00000
Rb3 Rb 0.19823 0.80177 0.80177 1.00000
Na1 Na 0.67785 0.04862 0.59568 1.00000
Na2 Na 0.32215 0.95138 0.40432 1.00000
Na3 Na 0.67785 0.59568 0.04862 1.00000
Na4 Na 0.32215 0.40432 0.95138 1.00000
Na5 Na 0.84299 0.77013 0.54389 1.00000
Na6 Na 0.15701 0.22987 0.45611 1.00000
Na7 Na 0.84299 0.54389 0.77013 1.00000
Na8 Na 0.15701 0.45611 0.22987 1.00000
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