In2(H3S)3
Alexandria ALEXAlex-ID: agm006192809 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_688_spg2
H3S InH10 InS
2024-02-02 12:19:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192809).
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 agm006192809
data_agm006192809
_cell_length_a 15.01926
_cell_length_b 7.48086
_cell_length_c 10.28688
_cell_angle_alpha 100.80516
_cell_angle_beta 163.34561
_cell_angle_gamma 92.84206
_cell_volume 188.94525
_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
In1 In 0.66044 0.83321 0.26791 1.00000
In2 In 0.33956 0.16679 0.73209 1.00000
S1 S 0.30590 0.67889 0.31231 1.00000
S2 S 0.00000 0.00000 0.00000 1.00000
S3 S 0.69410 0.32111 0.68769 1.00000
H1 H 0.76218 0.59239 0.12443 1.00000
H2 H 0.02512 0.23222 0.55222 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.97488 0.76778 0.44778 1.00000
H5 H 0.23783 0.83376 0.25664 1.00000
H6 H 0.76217 0.16624 0.74336 1.00000
H7 H 0.23782 0.40761 0.87557 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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