K3Zn3Au2
Alexandria ALEXAlex-ID: agm005576142 · 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
A2B3C3_187_spg62
KZn2Au K5Au3 K
2023-06-05 21:12:41.729628
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005576142).
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 agm005576142
data_agm005576142
_cell_length_a 6.44680
_cell_length_b 8.86451
_cell_length_c 15.95517
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 911.80117
_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 0.11752 0.46295 0.39284 1.00000
K2 K 0.61752 0.03705 0.60716 1.00000
K3 K 0.88248 0.53705 0.89284 1.00000
K4 K 0.38248 0.96295 0.10716 1.00000
K5 K 0.88248 0.53705 0.60716 1.00000
K6 K 0.38248 0.96295 0.39284 1.00000
K7 K 0.11752 0.46295 0.10716 1.00000
K8 K 0.61752 0.03705 0.89284 1.00000
K9 K 0.58048 0.30350 0.25000 1.00000
K10 K 0.08048 0.19650 0.75000 1.00000
K11 K 0.41952 0.69650 0.75000 1.00000
K12 K 0.91952 0.80350 0.25000 1.00000
Zn1 Zn 0.03440 0.15721 0.25000 1.00000
Zn2 Zn 0.53440 0.34279 0.75000 1.00000
Zn3 Zn 0.96560 0.84279 0.75000 1.00000
Zn4 Zn 0.46560 0.65721 0.25000 1.00000
Zn5 Zn 0.61784 0.33428 0.46111 1.00000
Zn6 Zn 0.11784 0.16572 0.53889 1.00000
Zn7 Zn 0.38216 0.66572 0.96111 1.00000
Zn8 Zn 0.88216 0.83428 0.03889 1.00000
Zn9 Zn 0.38216 0.66572 0.53889 1.00000
Zn10 Zn 0.88216 0.83428 0.46111 1.00000
Zn11 Zn 0.61784 0.33428 0.03889 1.00000
Zn12 Zn 0.11784 0.16572 0.96111 1.00000
Au1 Au 0.87869 0.12235 0.40348 1.00000
Au2 Au 0.37869 0.37765 0.59652 1.00000
Au3 Au 0.12131 0.87765 0.90348 1.00000
Au4 Au 0.62131 0.62235 0.09652 1.00000
Au5 Au 0.12131 0.87765 0.59652 1.00000
Au6 Au 0.62131 0.62235 0.40348 1.00000
Au7 Au 0.87869 0.12235 0.09652 1.00000
Au8 Au 0.37869 0.37765 0.90348 1.00000
