Si(PS3)2
Alexandria ALEXAlex-ID: agm003493005 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_641_spg14
P4S9 P4S7 SiS2
2022-03-10 21:20:42.060622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003493005).
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 agm003493005
data_agm003493005
_cell_length_a 5.78304
_cell_length_b 6.46703
_cell_length_c 9.97180
_cell_angle_alpha 90.00000
_cell_angle_beta 89.25527
_cell_angle_gamma 90.00000
_cell_volume 372.90436
_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 0.50000 0.50000 0.00000 1.00000
Si2 Si 0.00000 0.00000 0.50000 1.00000
P1 P 0.99632 0.60087 0.79522 1.00000
P2 P 0.50368 0.10087 0.70478 1.00000
P3 P 0.49632 0.89913 0.29522 1.00000
P4 P 0.00368 0.39913 0.20478 1.00000
S1 S 0.84229 0.82775 0.31104 1.00000
S2 S 0.85635 0.71524 0.61908 1.00000
S3 S 0.80899 0.71490 0.96025 1.00000
S4 S 0.69101 0.21490 0.53975 1.00000
S5 S 0.64365 0.21524 0.88092 1.00000
S6 S 0.65771 0.32775 0.18896 1.00000
S7 S 0.15771 0.17225 0.68896 1.00000
S8 S 0.14365 0.28476 0.38092 1.00000
S9 S 0.19101 0.28510 0.03975 1.00000
S10 S 0.30899 0.78510 0.46025 1.00000
S11 S 0.35635 0.78476 0.11908 1.00000
S12 S 0.34229 0.67225 0.81104 1.00000
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