Si2S17
Alexandria ALEXAlex-ID: agm040795216 · 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
A2B17_56_spg1
SiS8 SiS18
2025-02-28 11:14:26.148498
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040795216).
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 agm040795216
data_agm040795216
_cell_length_a 9.98134
_cell_length_b 9.30963
_cell_length_c 7.86727
_cell_angle_alpha 86.97642
_cell_angle_beta 106.44648
_cell_angle_gamma 111.69355
_cell_volume 650.37228
_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 0.60534 0.03914 0.67442 1.00000
Si2 Si 0.37496 0.95593 0.35902 1.00000
S1 S 0.56597 0.23702 0.12182 1.00000
S2 S 0.79208 0.50338 0.45260 1.00000
S3 S 0.98147 0.07510 0.42889 1.00000
S4 S 0.21798 0.48183 0.56538 1.00000
S5 S 0.43348 0.73988 0.90316 1.00000
S6 S 0.00935 0.95211 0.63028 1.00000
S7 S 0.35433 0.08045 0.11735 1.00000
S8 S 0.81540 0.23943 0.75081 1.00000
S9 S 0.59879 0.44523 0.24174 1.00000
S10 S 0.75094 0.42813 0.68957 1.00000
S11 S 0.40610 0.08993 0.59301 1.00000
S12 S 0.57525 0.90569 0.44119 1.00000
S13 S 0.41615 0.54481 0.76939 1.00000
S14 S 0.24535 0.56886 0.32658 1.00000
S15 S 0.63730 0.91563 0.91444 1.00000
S16 S 0.16848 0.75095 0.28875 1.00000
S17 S 0.05128 0.04652 0.23158 1.00000
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