H4S3I2
Alexandria ALEXAlex-ID: agm005664529 · 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
A2B3C4_1047_spg15
H2S H2S5 I
2023-07-03 14:45:26.450241
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664529).
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 agm005664529
data_agm005664529
_cell_length_a 11.60505
_cell_length_b 11.60505
_cell_length_c 4.36266
_cell_angle_alpha 100.49185
_cell_angle_beta 100.49185
_cell_angle_gamma 81.37613
_cell_volume 563.90855
_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 0.80783 0.67761 0.26912 1.00000
H2 H 0.32239 0.19217 0.23088 1.00000
H3 H 0.19217 0.32239 0.73088 1.00000
H4 H 0.67761 0.80783 0.76912 1.00000
H5 H 0.41573 0.96218 0.65301 1.00000
H6 H 0.03782 0.58427 0.84699 1.00000
H7 H 0.58427 0.03782 0.34699 1.00000
H8 H 0.96218 0.41573 0.15301 1.00000
S1 S 0.79125 0.83379 0.83579 1.00000
S2 S 0.16621 0.20875 0.66421 1.00000
S3 S 0.20875 0.16621 0.16421 1.00000
S4 S 0.83379 0.79125 0.33579 1.00000
S5 S 0.52312 0.47688 0.25000 1.00000
S6 S 0.47688 0.52312 0.75000 1.00000
I1 I 0.43066 0.82273 0.69231 1.00000
I2 I 0.17727 0.56934 0.80769 1.00000
I3 I 0.56934 0.17727 0.30769 1.00000
I4 I 0.82273 0.43066 0.19231 1.00000
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