Cs3AlBi2
Alexandria ALEXAlex-ID: agm005753309 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_315_spg62
Cs5Bi4 Cs3Bi Al
2023-08-26 18:52:47.157845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753309).
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 agm005753309
data_agm005753309
_cell_length_a 4.91821
_cell_length_b 16.52455
_cell_length_c 15.22898
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1237.67699
_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 0.25000 0.38761 0.07360 1.00000
Cs2 Cs 0.75000 0.61239 0.92640 1.00000
Cs3 Cs 0.75000 0.88761 0.42640 1.00000
Cs4 Cs 0.25000 0.11239 0.57360 1.00000
Cs5 Cs 0.25000 0.70932 0.16938 1.00000
Cs6 Cs 0.75000 0.29068 0.83062 1.00000
Cs7 Cs 0.75000 0.20932 0.33062 1.00000
Cs8 Cs 0.25000 0.79068 0.66938 1.00000
Cs9 Cs 0.25000 0.44086 0.38403 1.00000
Cs10 Cs 0.75000 0.55914 0.61597 1.00000
Cs11 Cs 0.75000 0.94086 0.11597 1.00000
Cs12 Cs 0.25000 0.05914 0.88403 1.00000
Al1 Al 0.25000 0.12805 0.15236 1.00000
Al2 Al 0.75000 0.87195 0.84764 1.00000
Al3 Al 0.75000 0.62805 0.34764 1.00000
Al4 Al 0.25000 0.37195 0.65236 1.00000
Bi1 Bi 0.25000 0.68186 0.42921 1.00000
Bi2 Bi 0.75000 0.31814 0.57079 1.00000
Bi3 Bi 0.75000 0.18186 0.07079 1.00000
Bi4 Bi 0.25000 0.81814 0.92921 1.00000
Bi5 Bi 0.25000 0.03177 0.29662 1.00000
Bi6 Bi 0.75000 0.96823 0.70338 1.00000
Bi7 Bi 0.75000 0.53177 0.20338 1.00000
Bi8 Bi 0.25000 0.46823 0.79662 1.00000
