K2MnAu2
Alexandria ALEXAlex-ID: agm012009296 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1542_spg2
Mn KAu
2024-06-24 11:47:56.823547
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012009296).
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
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# CIF generated by HEAS from Alexandria entry agm012009296
data_agm012009296
_cell_length_a 7.05754
_cell_length_b 7.05754
_cell_length_c 6.16130
_cell_angle_alpha 85.66831
_cell_angle_beta 85.66831
_cell_angle_gamma 66.81634
_cell_volume 280.94873
_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 0.76823 0.50354 0.46971 1.00000
K2 K 0.49646 0.23177 0.03029 1.00000
K3 K 0.23177 0.49646 0.53029 1.00000
K4 K 0.50354 0.76823 0.96971 1.00000
Mn1 Mn 0.00641 0.99359 0.25000 1.00000
Mn2 Mn 0.99359 0.00641 0.75000 1.00000
Au1 Au 0.02436 0.68285 0.01874 1.00000
Au2 Au 0.31715 0.97564 0.48126 1.00000
Au3 Au 0.97564 0.31715 0.98126 1.00000
Au4 Au 0.68285 0.02436 0.51874 1.00000
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