H6S2I
Alexandria ALEXAlex-ID: agm005687864 · 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
AB2C6_2676_spg15
H3S H3SI
2023-07-12 20:14:19.618678
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687864).
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 agm005687864
data_agm005687864
_cell_length_a 10.19566
_cell_length_b 8.00179
_cell_length_c 8.00181
_cell_angle_alpha 66.75986
_cell_angle_beta 51.21683
_cell_angle_gamma 51.21754
_cell_volume 396.68804
_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
H1 H 0.69497 0.42704 0.62629 1.00000
H2 H 0.80503 0.37370 0.57297 1.00000
H3 H 0.30503 0.57296 0.37371 1.00000
H4 H 0.19497 0.62630 0.42703 1.00000
H5 H 0.73526 0.85606 0.45728 1.00000
H6 H 0.76474 0.54272 0.14394 1.00000
H7 H 0.26474 0.14394 0.54272 1.00000
H8 H 0.23526 0.45728 0.85606 1.00000
H9 H 0.22367 0.61587 0.00452 1.00000
H10 H 0.27633 0.99548 0.38413 1.00000
H11 H 0.77633 0.38413 0.99548 1.00000
H12 H 0.72367 0.00452 0.61587 1.00000
S1 S 0.23482 0.63934 0.82029 1.00000
S2 S 0.26517 0.17971 0.36066 1.00000
S3 S 0.76518 0.36066 0.17971 1.00000
S4 S 0.73483 0.82029 0.63934 1.00000
I1 I 0.25001 0.08384 0.91616 1.00000
I2 I 0.74999 0.91616 0.08384 1.00000
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