KSiH4
Alexandria ALEXAlex-ID: agm007357733 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1091_spg2
SiH4 K2SiH6 Si
2024-03-05 12:07:52.626478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357733).
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 agm007357733
data_agm007357733
_cell_length_a 4.54619
_cell_length_b 6.36223
_cell_length_c 6.49500
_cell_angle_alpha 95.59203
_cell_angle_beta 70.31426
_cell_angle_gamma 72.97931
_cell_volume 165.07478
_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 0.50980 0.75821 0.74145 1.00000
K2 K 0.49020 0.24179 0.25855 1.00000
Si1 Si 0.82181 0.66133 0.15962 1.00000
Si2 Si 0.17819 0.33867 0.84038 1.00000
H1 H 0.80243 0.84778 0.33970 1.00000
H2 H 0.15336 0.51103 0.67219 1.00000
H3 H 0.85456 0.82851 0.98518 1.00000
H4 H 0.45992 0.69314 0.19770 1.00000
H5 H 0.19757 0.15222 0.66030 1.00000
H6 H 0.84664 0.48897 0.32781 1.00000
H7 H 0.14544 0.17149 0.01482 1.00000
H8 H 0.54008 0.30686 0.80230 1.00000
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