K5HAu2
Alexandria ALEXAlex-ID: agm006014474 · 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
AB2C5_317_spg62
KH K5Au3 K
2023-07-10 16:33:35.422670
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014474).
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 agm006014474
data_agm006014474
_cell_length_a 5.12917
_cell_length_b 14.78752
_cell_length_c 17.43753
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1322.59742
_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 0.25000 0.75983 0.87105 1.00000
K2 K 0.75000 0.24017 0.12895 1.00000
K3 K 0.75000 0.74017 0.37105 1.00000
K4 K 0.25000 0.25983 0.62895 1.00000
K5 K 0.25000 0.50650 0.35828 1.00000
K6 K 0.75000 0.49350 0.64172 1.00000
K7 K 0.75000 0.99350 0.85828 1.00000
K8 K 0.25000 0.00650 0.14172 1.00000
K9 K 0.25000 0.70184 0.53045 1.00000
K10 K 0.75000 0.29816 0.46955 1.00000
K11 K 0.75000 0.79816 0.03045 1.00000
K12 K 0.25000 0.20184 0.96955 1.00000
K13 K 0.75000 0.76327 0.71296 1.00000
K14 K 0.25000 0.23673 0.28704 1.00000
K15 K 0.25000 0.73673 0.21296 1.00000
K16 K 0.75000 0.26327 0.78704 1.00000
K17 K 0.25000 0.98644 0.60715 1.00000
K18 K 0.75000 0.01356 0.39285 1.00000
K19 K 0.75000 0.51356 0.10715 1.00000
K20 K 0.25000 0.48644 0.89285 1.00000
H1 H 0.75000 0.81182 0.86472 1.00000
H2 H 0.25000 0.18818 0.13528 1.00000
H3 H 0.25000 0.68818 0.36472 1.00000
H4 H 0.75000 0.31182 0.63528 1.00000
Au1 Au 0.25000 0.64525 0.03639 1.00000
Au2 Au 0.75000 0.35475 0.96361 1.00000
Au3 Au 0.75000 0.85475 0.53639 1.00000
Au4 Au 0.25000 0.14525 0.46361 1.00000
Au5 Au 0.25000 0.11492 0.78055 1.00000
Au6 Au 0.75000 0.88508 0.21945 1.00000
Au7 Au 0.75000 0.38508 0.28055 1.00000
Au8 Au 0.25000 0.61492 0.71945 1.00000
