CuHgSCl
Alexandria ALEXAlex-ID: agm003241925 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_51_spg55
CuS HgCl
2021-12-26 02:48:44.409408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003241925).
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 agm003241925
data_agm003241925
_cell_length_a 4.05501
_cell_length_b 10.02509
_cell_length_c 18.39995
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 747.99091
_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
Cu1 Cu 0.00000 0.90188 0.62537 1.00000
Cu2 Cu 0.00000 0.09812 0.37463 1.00000
Cu3 Cu 0.00000 0.40188 0.87463 1.00000
Cu4 Cu 0.00000 0.43821 0.43251 1.00000
Cu5 Cu 0.00000 0.93821 0.06749 1.00000
Cu6 Cu 0.00000 0.06179 0.93251 1.00000
Cu7 Cu 0.00000 0.56179 0.56749 1.00000
Cu8 Cu 0.00000 0.59812 0.12537 1.00000
Hg1 Hg 0.50000 0.25991 0.10790 1.00000
Hg2 Hg 0.50000 0.97169 0.23131 1.00000
Hg3 Hg 0.50000 0.02831 0.76869 1.00000
Hg4 Hg 0.50000 0.75991 0.39210 1.00000
Hg5 Hg 0.50000 0.52831 0.73131 1.00000
Hg6 Hg 0.50000 0.24009 0.60790 1.00000
Hg7 Hg 0.50000 0.74009 0.89210 1.00000
Hg8 Hg 0.50000 0.47169 0.26869 1.00000
S1 S 0.50000 0.48424 0.60036 1.00000
S2 S 0.50000 0.50373 0.86316 1.00000
S3 S 0.50000 0.49627 0.13684 1.00000
S4 S 0.50000 0.00373 0.63684 1.00000
S5 S 0.50000 0.99627 0.36316 1.00000
S6 S 0.50000 0.01576 0.10036 1.00000
S7 S 0.50000 0.51576 0.39964 1.00000
S8 S 0.50000 0.98424 0.89964 1.00000
Cl1 Cl 0.00000 0.27081 0.98192 1.00000
Cl2 Cl 0.00000 0.77081 0.51808 1.00000
Cl3 Cl 0.00000 0.75153 0.22622 1.00000
Cl4 Cl 0.00000 0.25153 0.27378 1.00000
Cl5 Cl 0.00000 0.72919 0.01808 1.00000
Cl6 Cl 0.00000 0.22919 0.48192 1.00000
Cl7 Cl 0.00000 0.74847 0.72622 1.00000
Cl8 Cl 0.00000 0.24847 0.77378 1.00000
