Hg4Br4Cl3
Alexandria ALEXAlex-ID: agm005705474 · 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
A3B4C4_149_spg12
HgCl2 HgBr2 HgCl
2023-06-29 21:42:07.265607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705474).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005705474
data_agm005705474
_cell_length_a 6.50046
_cell_length_b 7.79922
_cell_length_c 8.37365
_cell_angle_alpha 90.63038
_cell_angle_beta 90.09389
_cell_angle_gamma 114.59379
_cell_volume 385.98630
_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 0.35991 0.21886 0.57887 1.00000
Hg2 Hg 0.91029 0.32182 0.25795 1.00000
Hg3 Hg 0.64009 0.78114 0.42113 1.00000
Hg4 Hg 0.08971 0.67818 0.74205 1.00000
Br1 Br 0.14154 0.78382 0.43782 1.00000
Br2 Br 0.85846 0.21618 0.56218 1.00000
Br3 Br 0.70254 0.90795 0.14552 1.00000
Br4 Br 0.29746 0.09205 0.85448 1.00000
Cl1 Cl 0.42156 0.34377 0.31394 1.00000
Cl2 Cl 0.57844 0.65623 0.68606 1.00000
Cl3 Cl 0.00000 0.50000 0.00000 1.00000
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