KCuSiH6
Alexandria ALEXAlex-ID: agm007666152 · 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
ABCD6_126_spg5
Cu15Si4 SiH20 K2SiH6 SiH4
2024-02-08 23:14:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007666152).
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 agm007666152
data_agm007666152
_cell_length_a 4.40969
_cell_length_b 5.34340
_cell_length_c 6.12855
_cell_angle_alpha 98.56517
_cell_angle_beta 88.06835
_cell_angle_gamma 109.03058
_cell_volume 134.97346
_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 0.67583 0.31791 0.26991 1.00000
Cu1 Cu 0.97278 0.88640 0.00426 1.00000
Si1 Si 0.29062 0.79549 0.71780 1.00000
H1 H 0.16592 0.18601 0.00321 1.00000
H2 H 0.28884 0.53138 0.58577 1.00000
H3 H 0.23488 0.94033 0.53894 1.00000
H4 H 0.74428 0.81024 0.20350 1.00000
H5 H 0.63577 0.91769 0.80264 1.00000
H6 H 0.99113 0.61438 0.87411 1.00000
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