K2ZnBi2S5
Alexandria ALEXAlex-ID: agm032154846 · 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
KBiS2 ZnS
2024-11-03 04:40:40.449393
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032154846).
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 agm032154846
data_agm032154846
_cell_length_a 4.09245
_cell_length_b 14.76468
_cell_length_c 18.20708
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1100.14027
_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
K1 K 0.25000 0.00571 0.87887 1.00000
K2 K 0.25000 0.50571 0.62113 1.00000
K3 K 0.75000 0.99429 0.12113 1.00000
K4 K 0.75000 0.49429 0.37887 1.00000
K5 K 0.25000 0.46420 0.11794 1.00000
K6 K 0.25000 0.96420 0.38206 1.00000
K7 K 0.75000 0.53580 0.88206 1.00000
K8 K 0.75000 0.03580 0.61794 1.00000
Zn1 Zn 0.25000 0.20561 0.14296 1.00000
Zn2 Zn 0.25000 0.70561 0.35704 1.00000
Zn3 Zn 0.75000 0.79439 0.85704 1.00000
Zn4 Zn 0.75000 0.29439 0.64296 1.00000
Bi1 Bi 0.25000 0.25175 0.48294 1.00000
Bi2 Bi 0.25000 0.75175 0.01706 1.00000
Bi3 Bi 0.75000 0.74825 0.51706 1.00000
Bi4 Bi 0.75000 0.24825 0.98294 1.00000
Bi5 Bi 0.25000 0.29192 0.80026 1.00000
Bi6 Bi 0.25000 0.79192 0.69974 1.00000
Bi7 Bi 0.75000 0.70808 0.19974 1.00000
Bi8 Bi 0.75000 0.20808 0.30026 1.00000
S1 S 0.25000 0.09826 0.24060 1.00000
S2 S 0.25000 0.59826 0.25940 1.00000
S3 S 0.75000 0.90174 0.75940 1.00000
S4 S 0.75000 0.40174 0.74060 1.00000
S5 S 0.25000 0.13069 0.02858 1.00000
S6 S 0.25000 0.63069 0.47142 1.00000
S7 S 0.75000 0.86931 0.97142 1.00000
S8 S 0.75000 0.36931 0.52858 1.00000
S9 S 0.25000 0.20561 0.65267 1.00000
S10 S 0.25000 0.70561 0.84733 1.00000
S11 S 0.75000 0.79439 0.34733 1.00000
S12 S 0.75000 0.29439 0.15267 1.00000
S13 S 0.25000 0.32823 0.35079 1.00000
S14 S 0.25000 0.82823 0.14921 1.00000
S15 S 0.75000 0.67177 0.64921 1.00000
S16 S 0.75000 0.17177 0.85079 1.00000
S17 S 0.25000 0.37568 0.93642 1.00000
S18 S 0.25000 0.87568 0.56358 1.00000
S19 S 0.75000 0.62432 0.06358 1.00000
S20 S 0.75000 0.12432 0.43642 1.00000
