K3MgAu2
Alexandria ALEXAlex-ID: agm034332033 · 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_1912_spg62
K5Au3 MgAu K
2025-04-14 03:41:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034332033).
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 agm034332033
data_agm034332033
_cell_length_a 4.80968
_cell_length_b 13.20272
_cell_length_c 13.83500
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 878.53464
_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 0.75000 0.06260 0.61376 1.00000
K2 K 0.25000 0.93740 0.38624 1.00000
K3 K 0.25000 0.43740 0.11376 1.00000
K4 K 0.75000 0.56260 0.88624 1.00000
K5 K 0.75000 0.17757 0.29905 1.00000
K6 K 0.25000 0.82243 0.70095 1.00000
K7 K 0.25000 0.32243 0.79905 1.00000
K8 K 0.75000 0.67757 0.20095 1.00000
K9 K 0.75000 0.37143 0.56230 1.00000
K10 K 0.25000 0.62857 0.43770 1.00000
K11 K 0.25000 0.12857 0.06230 1.00000
K12 K 0.75000 0.87143 0.93770 1.00000
Mg1 Mg 0.75000 0.13274 0.86390 1.00000
Mg2 Mg 0.25000 0.86726 0.13610 1.00000
Mg3 Mg 0.25000 0.36726 0.36390 1.00000
Mg4 Mg 0.75000 0.63274 0.63610 1.00000
Au1 Au 0.75000 0.44782 0.32306 1.00000
Au2 Au 0.25000 0.55218 0.67694 1.00000
Au3 Au 0.25000 0.05218 0.82306 1.00000
Au4 Au 0.75000 0.94782 0.17694 1.00000
Au5 Au 0.75000 0.30340 0.97577 1.00000
Au6 Au 0.25000 0.69660 0.02423 1.00000
Au7 Au 0.25000 0.19660 0.47577 1.00000
Au8 Au 0.75000 0.80340 0.52423 1.00000
