Hg2SI3
Alexandria ALEXAlex-ID: agm005689104 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_3031_spg12
Hg3(SI)2 HgI2 HgS9
2023-08-25 05:46:28.918100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689104).
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 agm005689104
data_agm005689104
_cell_length_a 10.37585
_cell_length_b 9.38699
_cell_length_c 9.38565
_cell_angle_alpha 80.44444
_cell_angle_beta 53.74245
_cell_angle_gamma 53.72462
_cell_volume 569.98672
_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
Hg1 Hg 0.50000 0.84136 0.15864 1.00000
Hg2 Hg 1.00000 0.70774 0.29226 1.00000
Hg3 Hg 0.00000 0.29226 0.70774 1.00000
Hg4 Hg 0.50000 0.15864 0.84136 1.00000
S1 S 0.09850 0.50245 0.50245 1.00000
S2 S 0.90150 0.49755 0.49755 1.00000
I1 I 0.69669 0.45449 0.09495 1.00000
I2 I 0.69669 0.09495 0.45449 1.00000
I3 I 0.30331 0.54551 0.90505 1.00000
I4 I 0.75349 0.95086 0.95086 1.00000
I5 I 0.24651 0.04914 0.04914 1.00000
I6 I 0.30331 0.90505 0.54551 1.00000
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