Cs5Th2S4Br8Cl
Alexandria ALEXAlex-ID: agm010914243 · 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
AB2C4D5E8_3_spg71
Cs5Th2S4BrCl8 Cs5Th2S4Br9
2025-04-02 22:47:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010914243).
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 agm010914243
data_agm010914243
_cell_length_a 7.88692
_cell_length_b 11.24073
_cell_length_c 11.26877
_cell_angle_alpha 119.91026
_cell_angle_beta 110.44089
_cell_angle_gamma 90.00352
_cell_volume 792.55467
_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 0.15104 0.37673 0.30153 1.00000
Cs2 Cs 0.84896 0.62327 0.69847 1.00000
Cs3 Cs 0.84892 0.07525 0.69856 1.00000
Cs4 Cs 0.15108 0.92475 0.30144 1.00000
Cs5 Cs 0.50000 0.00000 0.00000 1.00000
Th1 Th 0.38996 0.39094 0.78190 1.00000
Th2 Th 0.61004 0.60906 0.21810 1.00000
S1 S 0.73239 0.40643 0.99905 1.00000
S2 S 0.73270 0.59221 0.99902 1.00000
S3 S 0.26730 0.40779 0.00098 1.00000
S4 S 0.26761 0.59357 0.00095 1.00000
Br1 Br 0.01918 0.27618 0.55208 1.00000
Br2 Br 0.47182 0.72515 0.44998 1.00000
Br3 Br 0.98082 0.72382 0.44792 1.00000
Br4 Br 0.52818 0.27485 0.55002 1.00000
Br5 Br 0.36002 0.62167 0.72182 1.00000
Br6 Br 0.63998 0.37833 0.27818 1.00000
Br7 Br 0.64079 0.89988 0.27820 1.00000
Br8 Br 0.35921 0.10012 0.72180 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
获取直接链接