Hg2BrCl3
Alexandria ALEXAlex-ID: agm005688147 · 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
AB2C3_2278_spg12
HgCl2 HgBr2
2023-08-17 07:15:54.283307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688147).
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 agm005688147
data_agm005688147
_cell_length_a 4.85705
_cell_length_b 7.14671
_cell_length_c 13.53563
_cell_angle_alpha 74.50492
_cell_angle_beta 79.66432
_cell_angle_gamma 70.13472
_cell_volume 423.78708
_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 0.25343 0.61861 0.87453 1.00000
Hg2 Hg 0.74657 0.38139 0.12547 1.00000
Hg3 Hg 0.75596 0.86594 0.62214 1.00000
Hg4 Hg 0.24404 0.13406 0.37786 1.00000
Br1 Br 0.88093 0.51143 0.72671 1.00000
Br2 Br 0.11907 0.48857 0.27329 1.00000
Cl1 Cl 0.13930 0.95098 0.77041 1.00000
Cl2 Cl 0.86070 0.04902 0.22959 1.00000
Cl3 Cl 0.36403 0.28944 0.98250 1.00000
Cl4 Cl 0.63597 0.71056 0.01750 1.00000
Cl5 Cl 0.63520 0.20515 0.52445 1.00000
Cl6 Cl 0.36480 0.79485 0.47555 1.00000
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