InHgS2Br
Alexandria ALEXAlex-ID: agm004998601 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_2030_spg11
In2HgS4 Hg3(SBr)2 InBr3
2022-08-04 22:28:25.566615
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004998601).
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 agm004998601
data_agm004998601
_cell_length_a 6.25259
_cell_length_b 8.13619
_cell_length_c 8.25210
_cell_angle_alpha 106.91757
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 401.63552
_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 0.25000 0.20118 0.04748 1.00000
In2 In 0.75000 0.79882 0.95252 1.00000
Hg1 Hg 0.25000 0.33237 0.58149 1.00000
Hg2 Hg 0.75000 0.66763 0.41851 1.00000
S1 S 0.75000 0.59310 0.67382 1.00000
S2 S 0.25000 0.40690 0.32618 1.00000
S3 S 0.75000 0.60519 0.12268 1.00000
S4 S 0.25000 0.39481 0.87732 1.00000
Br1 Br 0.25000 0.86902 0.97570 1.00000
Br2 Br 0.75000 0.13098 0.02430 1.00000
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