K8H8Au3
Alexandria ALEXAlex-ID: agm006367185 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B8C8_8_spg12
KH KH2Au KAu
2024-02-25 01:28:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006367185).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006367185
data_agm006367185
_cell_length_a 10.87892
_cell_length_b 10.87892
_cell_length_c 8.35754
_cell_angle_alpha 70.33432
_cell_angle_beta 70.33432
_cell_angle_gamma 29.89323
_cell_volume 462.09356
_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 0.02760 0.02760 0.21665 1.00000
K2 K 0.97240 0.97240 0.78335 1.00000
K3 K 0.32985 0.32985 0.96625 1.00000
K4 K 0.67015 0.67015 0.03375 1.00000
K5 K 0.39547 0.39547 0.43268 1.00000
K6 K 0.60453 0.60453 0.56732 1.00000
K7 K 0.20658 0.20658 0.69118 1.00000
K8 K 0.79342 0.79342 0.30882 1.00000
H1 H 0.11336 0.11336 0.51031 1.00000
H2 H 0.88664 0.88664 0.48969 1.00000
H3 H 0.18390 0.18390 0.09508 1.00000
H4 H 0.81610 0.81610 0.90492 1.00000
H5 H 0.25724 0.25724 0.32829 1.00000
H6 H 0.74276 0.74276 0.67171 1.00000
H7 H 0.47368 0.47368 0.83343 1.00000
H8 H 0.52632 0.52632 0.16657 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
Au2 Au 0.17302 0.17302 0.30869 1.00000
Au3 Au 0.82698 0.82698 0.69131 1.00000
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