KLi2H8Au3
Alexandria ALEXAlex-ID: agm006769743 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_354_spg1
KH6Au KH2Au LiH2Au
2024-01-28 14:43:30.897319
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006769743).
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 agm006769743
data_agm006769743
_cell_length_a 5.34810
_cell_length_b 5.45414
_cell_length_c 8.35509
_cell_angle_alpha 102.72262
_cell_angle_beta 119.50067
_cell_angle_gamma 89.38186
_cell_volume 205.53367
_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 0.19813 0.02054 0.30849 1.00000
Li1 Li 0.89922 0.91706 0.63693 1.00000
Li2 Li 0.39083 0.45847 0.88624 1.00000
H1 H 0.81106 0.13440 0.47595 1.00000
H2 H 0.53326 0.92351 0.62828 1.00000
H3 H 0.16489 0.17525 0.88368 1.00000
H4 H 0.67604 0.20784 0.04326 1.00000
H5 H 0.82532 0.70128 0.39573 1.00000
H6 H 0.47220 0.34855 0.68512 1.00000
H7 H 0.15088 0.76544 0.91808 1.00000
H8 H 0.65013 0.79705 0.07930 1.00000
Au1 Au 0.41388 0.98474 0.97605 1.00000
Au2 Au 0.49636 0.63283 0.65058 1.00000
Au3 Au 0.82512 0.42571 0.44697 1.00000
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