AgHgS5
Alexandria ALEXAlex-ID: agm005756630 · 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
ABC5_1244_spg15
HgS Ag2HgS2 HgS9
2023-07-15 05:35:15.718598
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756630).
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 agm005756630
data_agm005756630
_cell_length_a 6.16272
_cell_length_b 6.16272
_cell_length_c 13.24275
_cell_angle_alpha 107.01314
_cell_angle_beta 107.01305
_cell_angle_gamma 110.96660
_cell_volume 402.19416
_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
Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Ag2 Ag 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.72911 0.27089 0.75000 1.00000
Hg2 Hg 0.27089 0.72911 0.25000 1.00000
S1 S 0.16846 0.30638 0.71882 1.00000
S2 S 0.52536 0.84591 0.46018 1.00000
S3 S 0.30638 0.16846 0.21882 1.00000
S4 S 0.31287 0.68712 0.75000 1.00000
S5 S 0.15409 0.47464 0.03982 1.00000
S6 S 0.84591 0.52536 0.96018 1.00000
S7 S 0.68713 0.31288 0.25000 1.00000
S8 S 0.69362 0.83154 0.78118 1.00000
S9 S 0.47464 0.15409 0.53982 1.00000
S10 S 0.83154 0.69362 0.28118 1.00000
获取直接链接