KH3Au
Alexandria ALEXAlex-ID: agm003067751 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1871_spg14
KH6Au KH2Au
2016-01-26 15:46:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003067751).
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 agm003067751
data_agm003067751
_cell_length_a 17.56514
_cell_length_b 6.42191
_cell_length_c 7.16584
_cell_angle_alpha 90.00000
_cell_angle_beta 156.57786
_cell_angle_gamma 90.00000
_cell_volume 321.30895
_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
H1 H 0.17309 0.79851 0.41467 1.00000
H2 H 0.82691 0.20149 0.58533 1.00000
H3 H 0.32691 0.29851 0.08533 1.00000
H4 H 0.67309 0.70149 0.91467 1.00000
H5 H 0.17788 0.14737 0.06521 1.00000
H6 H 0.82212 0.85263 0.93479 1.00000
H7 H 0.32212 0.64737 0.43479 1.00000
H8 H 0.67788 0.35263 0.56521 1.00000
H9 H 0.54837 0.94798 0.97174 1.00000
H10 H 0.45163 0.05202 0.02826 1.00000
H11 H 0.95163 0.44798 0.52826 1.00000
H12 H 0.04837 0.55202 0.47174 1.00000
K1 K 0.29207 0.85164 0.03616 1.00000
K2 K 0.70793 0.14836 0.96384 1.00000
K3 K 0.20793 0.35164 0.46384 1.00000
K4 K 0.79207 0.64836 0.53616 1.00000
Au1 Au 0.15183 0.34445 0.84981 1.00000
Au2 Au 0.84817 0.65555 0.15019 1.00000
Au3 Au 0.34817 0.84445 0.65019 1.00000
Au4 Au 0.65183 0.15555 0.34981 1.00000
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