PaHgS3
Alexandria ALEXAlex-ID: agm005877604 · 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
ABC3_8788_spg12
HgS Pa2S5 Hg
2023-07-05 23:53:50.448987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877604).
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 agm005877604
data_agm005877604
_cell_length_a 3.77021
_cell_length_b 9.91839
_cell_length_c 7.66251
_cell_angle_alpha 72.67238
_cell_angle_beta 75.71539
_cell_angle_gamma 89.99471
_cell_volume 264.23869
_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
Pa1 Pa 0.74649 0.19790 0.00916 1.00000
Pa2 Pa 0.25351 0.80210 0.99084 1.00000
Hg1 Hg 0.00081 0.24749 0.51651 1.00000
Hg2 Hg 0.99919 0.75251 0.48349 1.00000
S1 S 0.16935 0.33525 0.16430 1.00000
S2 S 0.83065 0.66475 0.83570 1.00000
S3 S 0.15557 0.00097 0.18905 1.00000
S4 S 0.84443 0.99903 0.81095 1.00000
S5 S 0.37373 0.32879 0.75270 1.00000
S6 S 0.62627 0.67121 0.24730 1.00000
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