Cs3(KNa)4
Alexandria ALEXAlex-ID: agm005693241 · 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
A3B4C4_25_spg71
Cs6K7 KNa2 Cs
2023-06-29 22:08:24.202462
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693241).
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 agm005693241
data_agm005693241
_cell_length_a 6.98959
_cell_length_b 4.90615
_cell_length_c 22.56567
_cell_angle_alpha 96.24094
_cell_angle_beta 98.90938
_cell_angle_gamma 90.00000
_cell_volume 759.84190
_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 0.35747 0.85747 0.71493 1.00000
Cs2 Cs 0.64253 0.14253 0.28507 1.00000
Cs3 Cs 0.00000 0.00000 0.00000 1.00000
K1 K 0.26062 0.26062 0.52123 1.00000
K2 K 0.09236 0.59236 0.18472 1.00000
K3 K 0.90764 0.40764 0.81528 1.00000
K4 K 0.73938 0.73938 0.47877 1.00000
Na1 Na 0.81589 0.31589 0.63177 1.00000
Na2 Na 0.45624 0.45624 0.91247 1.00000
Na3 Na 0.54376 0.54376 0.08753 1.00000
Na4 Na 0.18411 0.68411 0.36823 1.00000
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