Pm3HgS2
Alexandria ALEXAlex-ID: agm005804601 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_924_spg65
PmHg PmS
2023-08-25 03:28:11.005562
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804601).
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 agm005804601
data_agm005804601
_cell_length_a 4.74058
_cell_length_b 6.94853
_cell_length_c 10.28931
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.94520
_cell_volume 318.60140
_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
Pm1 Pm 0.63348 0.26695 0.05457 1.00000
Pm2 Pm 0.10340 0.20681 0.75000 1.00000
Pm3 Pm 0.63348 0.26695 0.44543 1.00000
Pm4 Pm 0.89660 0.79319 0.25000 1.00000
Pm5 Pm 0.36652 0.73305 0.94543 1.00000
Pm6 Pm 0.36652 0.73305 0.55457 1.00000
Hg1 Hg 0.22922 0.45844 0.25000 1.00000
Hg2 Hg 0.77078 0.54156 0.75000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.48807 0.97614 0.25000 1.00000
S4 S 0.51193 0.02386 0.75000 1.00000
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