Cs3K
Alexandria ALEXAlex-ID: agm009727171 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5045_spg63
Cs6K7 Cs
2024-03-27 15:41:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009727171).
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 agm009727171
data_agm009727171
_cell_length_a 9.89678
_cell_length_b 9.89678
_cell_length_c 22.59982
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 130.13336
_cell_volume 1692.37632
_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 0.06978 0.93022 0.39602 1.00000
Cs2 Cs 0.93022 0.06978 0.89602 1.00000
Cs3 Cs 0.06978 0.93022 0.10398 1.00000
Cs4 Cs 0.93022 0.06978 0.60398 1.00000
Cs5 Cs 0.28583 0.71417 0.25000 1.00000
Cs6 Cs 0.71417 0.28583 0.75000 1.00000
Cs7 Cs 0.35872 0.64128 0.47350 1.00000
Cs8 Cs 0.64128 0.35872 0.97350 1.00000
Cs9 Cs 0.35872 0.64128 0.02650 1.00000
Cs10 Cs 0.64128 0.35872 0.52650 1.00000
Cs11 Cs 0.56196 0.43804 0.25000 1.00000
Cs12 Cs 0.43804 0.56196 0.75000 1.00000
K1 K 0.19260 0.80740 0.85622 1.00000
K2 K 0.80740 0.19260 0.35622 1.00000
K3 K 0.19260 0.80740 0.64378 1.00000
K4 K 0.80740 0.19260 0.14378 1.00000
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