Cs2ZnBi2Se5
Alexandria ALEXAlex-ID: agm032245648 · 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
AB2C2D5_14_spg62
Cs2ZnBi2Se5
2025-02-26 07:54:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032245648).
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 agm032245648
data_agm032245648
_cell_length_a 4.31412
_cell_length_b 16.69224
_cell_length_c 19.05108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1371.91337
_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 0.50482 0.37682 1.00000
Cs2 Cs 0.25000 0.00482 0.12318 1.00000
Cs3 Cs 0.75000 0.49518 0.62318 1.00000
Cs4 Cs 0.75000 0.99518 0.87682 1.00000
Cs5 Cs 0.25000 0.96174 0.61773 1.00000
Cs6 Cs 0.25000 0.46174 0.88227 1.00000
Cs7 Cs 0.75000 0.03826 0.38227 1.00000
Cs8 Cs 0.75000 0.53826 0.11773 1.00000
Zn1 Zn 0.25000 0.70550 0.64396 1.00000
Zn2 Zn 0.25000 0.20550 0.85604 1.00000
Zn3 Zn 0.75000 0.29450 0.35604 1.00000
Zn4 Zn 0.75000 0.79450 0.14396 1.00000
Bi1 Bi 0.25000 0.75226 0.98295 1.00000
Bi2 Bi 0.25000 0.25226 0.51705 1.00000
Bi3 Bi 0.75000 0.24774 0.01705 1.00000
Bi4 Bi 0.75000 0.74774 0.48295 1.00000
Bi5 Bi 0.25000 0.79096 0.30154 1.00000
Bi6 Bi 0.25000 0.29096 0.19846 1.00000
Bi7 Bi 0.75000 0.20904 0.69846 1.00000
Bi8 Bi 0.75000 0.70904 0.80154 1.00000
Se1 Se 0.25000 0.60679 0.74382 1.00000
Se2 Se 0.25000 0.10679 0.75618 1.00000
Se3 Se 0.75000 0.39321 0.25618 1.00000
Se4 Se 0.75000 0.89321 0.24382 1.00000
Se5 Se 0.25000 0.63862 0.52731 1.00000
Se6 Se 0.25000 0.13862 0.97269 1.00000
Se7 Se 0.75000 0.36138 0.47269 1.00000
Se8 Se 0.75000 0.86138 0.02731 1.00000
Se9 Se 0.25000 0.71187 0.15525 1.00000
Se10 Se 0.25000 0.21187 0.34475 1.00000
Se11 Se 0.75000 0.28813 0.84475 1.00000
Se12 Se 0.75000 0.78813 0.65525 1.00000
Se13 Se 0.25000 0.82026 0.84902 1.00000
Se14 Se 0.25000 0.32026 0.65098 1.00000
Se15 Se 0.75000 0.17974 0.15098 1.00000
Se16 Se 0.75000 0.67974 0.34902 1.00000
Se17 Se 0.25000 0.86561 0.43925 1.00000
Se18 Se 0.25000 0.36561 0.06075 1.00000
Se19 Se 0.75000 0.13439 0.56075 1.00000
Se20 Se 0.75000 0.63439 0.93925 1.00000
