K2Si2H5
Alexandria ALEXAlex-ID: agm007129062 · 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
A2B2C5_1550_spg1
K2SiH6 Si KH
2024-01-27 22:59:45.830737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007129062).
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 agm007129062
data_agm007129062
_cell_length_a 4.88075
_cell_length_b 8.49021
_cell_length_c 9.01100
_cell_angle_alpha 106.73873
_cell_angle_beta 102.07960
_cell_angle_gamma 103.40204
_cell_volume 332.22270
_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 0.91615 0.02281 0.99904 1.00000
K2 K 0.10905 0.98624 0.48164 1.00000
K3 K 0.98987 0.49479 0.71260 1.00000
K4 K 0.89769 0.52228 0.24168 1.00000
Si1 Si 0.43307 0.27784 0.85227 1.00000
Si2 Si 0.41548 0.83214 0.17697 1.00000
Si3 Si 0.61320 0.15016 0.30596 1.00000
Si4 Si 0.51452 0.72119 0.58237 1.00000
H1 H 0.35968 0.08476 0.83234 1.00000
H2 H 0.63438 0.70330 0.74843 1.00000
H3 H 0.31288 0.18112 0.30636 1.00000
H4 H 0.71527 0.80200 0.16812 1.00000
H5 H 0.67479 0.15150 0.48332 1.00000
H6 H 0.67710 0.91747 0.64614 1.00000
H7 H 0.76690 0.31677 0.92727 1.00000
H8 H 0.33768 0.83065 0.99986 1.00000
H9 H 0.36688 0.33243 0.01572 1.00000
H10 H 0.76541 0.67256 0.51991 1.00000
获取直接链接