Cs3(K3Tl)2
Alexandria ALEXAlex-ID: agm005609762 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_315_spg12
Cs6K7 K10Tl7 Cs
2023-06-12 12:54:03.058765
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609762).
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 agm005609762
data_agm005609762
_cell_length_a 6.86300
_cell_length_b 6.86300
_cell_length_c 17.45750
_cell_angle_alpha 101.33626
_cell_angle_beta 101.33625
_cell_angle_gamma 89.99999
_cell_volume 789.85164
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.80164 0.80164 0.60328 1.00000
Cs3 Cs 0.19836 0.19836 0.39672 1.00000
K1 K 0.58146 0.08146 0.16292 1.00000
K2 K 0.08146 0.58146 0.16292 1.00000
K3 K 0.41854 0.91854 0.83708 1.00000
K4 K 0.91854 0.41854 0.83708 1.00000
K5 K 0.65871 0.65871 0.31742 1.00000
K6 K 0.34129 0.34129 0.68258 1.00000
Tl1 Tl 0.45635 0.45635 0.91271 1.00000
Tl2 Tl 0.54365 0.54365 0.08729 1.00000
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