Si(PH)2
Alexandria ALEXAlex-ID: agm071139780 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1086_spg96
SiP2 PH3 SiP
2025-04-29 16:01:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071139780).
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 agm071139780
data_agm071139780
_cell_length_a 6.08155
_cell_length_b 6.08155
_cell_length_c 6.08155
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 224.92762
_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 0.62500 0.62500 0.62500 1.00000
Si2 Si 0.87500 0.37500 0.12500 1.00000
Si3 Si 0.37500 0.12500 0.87500 1.00000
Si4 Si 0.12500 0.87500 0.37500 1.00000
P1 P 0.27511 0.27511 0.27511 1.00000
P2 P 0.22489 0.72489 0.77511 1.00000
P3 P 0.72489 0.77511 0.22489 1.00000
P4 P 0.77511 0.22489 0.72489 1.00000
P5 P 0.52511 0.02511 0.47489 1.00000
P6 P 0.97489 0.97489 0.97489 1.00000
P7 P 0.02511 0.47489 0.52511 1.00000
P8 P 0.47489 0.52511 0.02511 1.00000
H1 H 0.47673 0.47673 0.47673 1.00000
H2 H 0.02327 0.52327 0.97673 1.00000
H3 H 0.52327 0.97673 0.02327 1.00000
H4 H 0.97673 0.02327 0.52327 1.00000
H5 H 0.72673 0.22673 0.27327 1.00000
H6 H 0.77327 0.77327 0.77327 1.00000
H7 H 0.22673 0.27327 0.72673 1.00000
H8 H 0.27327 0.72673 0.22673 1.00000
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