HgBrCl3
Alexandria ALEXAlex-ID: agm005877486 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7519_spg2
BrCl HgCl2
2023-07-03 08:45:59.545231
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877486).
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 agm005877486
data_agm005877486
_cell_length_a 4.17325
_cell_length_b 12.23449
_cell_length_c 9.35990
_cell_angle_alpha 52.42209
_cell_angle_beta 71.35729
_cell_angle_gamma 73.82540
_cell_volume 356.63843
_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
Hg1 Hg 0.73297 0.19493 0.97657 1.00000
Hg2 Hg 0.26703 0.80507 0.02343 1.00000
Br1 Br 0.29021 0.18348 0.46175 1.00000
Br2 Br 0.70979 0.81652 0.53825 1.00000
Cl1 Cl 0.54517 0.34082 0.18291 1.00000
Cl2 Cl 0.45483 0.65918 0.81709 1.00000
Cl3 Cl 0.07200 0.00946 0.18944 1.00000
Cl4 Cl 0.92800 0.99054 0.81056 1.00000
Cl5 Cl 0.36517 0.35119 0.77234 1.00000
Cl6 Cl 0.63483 0.64881 0.22766 1.00000
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