SiH6Pt
Alexandria ALEXAlex-ID: agm007361663 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1261_spg15
SiH20 SiPt2 SiPt
2024-02-10 17:10:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007361663).
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
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# CIF generated by HEAS from Alexandria entry agm007361663
data_agm007361663
_cell_length_a 4.85250
_cell_length_b 4.85250
_cell_length_c 10.99572
_cell_angle_alpha 52.89668
_cell_angle_beta 52.89668
_cell_angle_gamma 63.45517
_cell_volume 163.28333
_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
Si1 Si 0.04124 0.95876 0.75000 1.00000
Si2 Si 0.95876 0.04124 0.25000 1.00000
H1 H 0.72662 0.20696 0.64421 1.00000
H2 H 0.27338 0.79304 0.35579 1.00000
H3 H 0.79304 0.27338 0.85579 1.00000
H4 H 0.20696 0.72662 0.14421 1.00000
H5 H 0.12215 0.67921 0.70942 1.00000
H6 H 0.87785 0.32079 0.29058 1.00000
H7 H 0.32079 0.87785 0.79058 1.00000
H8 H 0.67921 0.12215 0.20942 1.00000
H9 H 0.68829 0.69005 0.94201 1.00000
H10 H 0.31171 0.30995 0.05799 1.00000
H11 H 0.30995 0.31171 0.55799 1.00000
H12 H 0.69005 0.68829 0.44201 1.00000
Pt1 Pt 0.00000 0.50000 0.50000 1.00000
Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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