Cs2KRb6Zn
Alexandria ALEXAlex-ID: agm071569293 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2690_spg212
Cs6K7 Cs KZn13 Rb
2024-09-12 18:12:10.477642
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071569293).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm071569293
data_agm071569293
_cell_length_a 15.07194
_cell_length_b 15.07194
_cell_length_c 15.07194
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3423.79373
_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 0.35321 0.35321 0.35321 1.00000
Cs2 Cs 0.14679 0.64679 0.85321 1.00000
Cs3 Cs 0.64679 0.85321 0.14679 1.00000
Cs4 Cs 0.85321 0.14679 0.64679 1.00000
Cs5 Cs 0.60321 0.10321 0.39679 1.00000
Cs6 Cs 0.89679 0.89679 0.89679 1.00000
Cs7 Cs 0.10321 0.39679 0.60321 1.00000
Cs8 Cs 0.39679 0.60321 0.10321 1.00000
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Rb1 Rb 0.04123 0.83397 0.59908 1.00000
Rb2 Rb 0.45877 0.16603 0.09908 1.00000
Rb3 Rb 0.95877 0.33397 0.90092 1.00000
Rb4 Rb 0.54123 0.66603 0.40092 1.00000
Rb5 Rb 0.59908 0.04123 0.83397 1.00000
Rb6 Rb 0.09908 0.45877 0.16603 1.00000
Rb7 Rb 0.90092 0.95877 0.33397 1.00000
Rb8 Rb 0.40092 0.54123 0.66603 1.00000
Rb9 Rb 0.83397 0.59908 0.04123 1.00000
Rb10 Rb 0.16603 0.09908 0.45877 1.00000
Rb11 Rb 0.33397 0.90092 0.95877 1.00000
Rb12 Rb 0.66603 0.40092 0.54123 1.00000
Rb13 Rb 0.08397 0.79123 0.15092 1.00000
Rb14 Rb 0.41603 0.20877 0.65092 1.00000
Rb15 Rb 0.58397 0.70877 0.84908 1.00000
Rb16 Rb 0.91603 0.29123 0.34908 1.00000
Rb17 Rb 0.29123 0.34908 0.91603 1.00000
Rb18 Rb 0.70877 0.84908 0.58397 1.00000
Rb19 Rb 0.20877 0.65092 0.41603 1.00000
Rb20 Rb 0.79123 0.15092 0.08397 1.00000
Rb21 Rb 0.84908 0.58397 0.70877 1.00000
Rb22 Rb 0.34908 0.91603 0.29123 1.00000
Rb23 Rb 0.15092 0.08397 0.79123 1.00000
Rb24 Rb 0.65092 0.41603 0.20877 1.00000
Zn1 Zn 0.62500 0.62500 0.62500 1.00000
Zn2 Zn 0.87500 0.37500 0.12500 1.00000
Zn3 Zn 0.37500 0.12500 0.87500 1.00000
Zn4 Zn 0.12500 0.87500 0.37500 1.00000
