Al(HgI3)2
Alexandria ALEXAlex-ID: agm005694029 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1786_spg15
Al2HgI8 HgI HgI2
2023-07-06 14:31:45.438855
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694029).
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 agm005694029
data_agm005694029
_cell_length_a 9.68848
_cell_length_b 11.00396
_cell_length_c 11.00396
_cell_angle_alpha 103.70596
_cell_angle_beta 76.77112
_cell_angle_gamma 76.77112
_cell_volume 1058.63844
_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
Al1 Al 0.25000 0.19988 0.80012 1.00000
Al2 Al 0.75000 0.80012 0.19988 1.00000
Hg1 Hg 0.06160 0.64633 0.77782 1.00000
Hg2 Hg 0.43840 0.22218 0.35367 1.00000
Hg3 Hg 0.93840 0.35367 0.22218 1.00000
Hg4 Hg 0.56160 0.77782 0.64633 1.00000
I1 I 0.29914 0.71129 0.62277 1.00000
I2 I 0.20086 0.37723 0.28871 1.00000
I3 I 0.70086 0.28871 0.37723 1.00000
I4 I 0.79914 0.62277 0.71129 1.00000
I5 I 0.75637 0.87443 0.43694 1.00000
I6 I 0.74363 0.56306 0.12557 1.00000
I7 I 0.24363 0.12557 0.56306 1.00000
I8 I 0.25637 0.43694 0.87443 1.00000
I9 I 0.98383 0.83511 0.06404 1.00000
I10 I 0.51617 0.93596 0.16489 1.00000
I11 I 0.01617 0.16489 0.93596 1.00000
I12 I 0.48383 0.06404 0.83511 1.00000
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