CsRb2SmCl6
Alexandria ALEXAlex-ID: agm004962017 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_315_spg14
Cs2RbSmCl6 Rb3SmCl6
2022-07-22 08:21:52.156883
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004962017).
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 agm004962017
data_agm004962017
_cell_length_a 7.96877
_cell_length_b 8.44197
_cell_length_c 11.36498
_cell_angle_alpha 90.00054
_cell_angle_beta 89.28086
_cell_angle_gamma 90.00030
_cell_volume 764.48624
_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 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.50000 0.50000 1.00000
Rb1 Rb 0.02876 0.92969 0.25736 1.00000
Rb2 Rb 0.52877 0.57031 0.75744 1.00000
Rb3 Rb 0.97124 0.07031 0.74264 1.00000
Rb4 Rb 0.47123 0.42969 0.24256 1.00000
Sm1 Sm 0.50000 0.00000 0.50000 1.00000
Sm2 Sm 0.00000 0.50000 0.00000 1.00000
Cl1 Cl 0.27170 0.67317 0.06054 1.00000
Cl2 Cl 0.77169 0.82684 0.56055 1.00000
Cl3 Cl 0.72830 0.32683 0.93946 1.00000
Cl4 Cl 0.22831 0.17316 0.43945 1.00000
Cl5 Cl 0.34376 0.73647 0.41396 1.00000
Cl6 Cl 0.84376 0.76355 0.91398 1.00000
Cl7 Cl 0.65624 0.26353 0.58604 1.00000
Cl8 Cl 0.15624 0.23645 0.08602 1.00000
Cl9 Cl 0.86174 0.56754 0.21490 1.00000
Cl10 Cl 0.36174 0.93246 0.71490 1.00000
Cl11 Cl 0.13826 0.43246 0.78510 1.00000
Cl12 Cl 0.63826 0.06754 0.28510 1.00000
