CsK14Na
Alexandria ALEXAlex-ID: agm005753289 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_14_spg123
KNa2 CsK2 K
2023-07-19 00:06:03.177196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753289).
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 agm005753289
data_agm005753289
_cell_length_a 10.18966
_cell_length_b 10.18966
_cell_length_c 11.06602
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99629
_cell_volume 1148.97635
_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 0.87499 0.87499 0.50000 1.00000
K1 K 0.87500 0.87500 0.00000 1.00000
K2 K 0.37499 0.37499 0.00000 1.00000
K3 K 0.87501 0.37501 0.50000 1.00000
K4 K 0.87500 0.37500 0.00000 1.00000
K5 K 0.37501 0.87501 0.50000 1.00000
K6 K 0.37500 0.87500 0.00000 1.00000
K7 K 0.61003 0.13998 0.25355 1.00000
K8 K 0.61003 0.13998 0.74645 1.00000
K9 K 0.13998 0.61003 0.25355 1.00000
K10 K 0.13998 0.61003 0.74645 1.00000
K11 K 0.60999 0.60999 0.25354 1.00000
K12 K 0.60999 0.60999 0.74646 1.00000
K13 K 0.14003 0.14003 0.25357 1.00000
K14 K 0.14003 0.14003 0.74643 1.00000
Na1 Na 0.37496 0.37496 0.50000 1.00000
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