Cu2HgI4
Alexandria ALEXAlex-ID: agm005239673 · 空间群: Cccm (#66)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1764_spg66
HgI2 Cu Cu3I4
2023-05-06 17:13:40.281129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239673).
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 agm005239673
data_agm005239673
_cell_length_a 7.25639
_cell_length_b 7.25639
_cell_length_c 14.34751
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 66.74041
_cell_volume 694.07015
_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 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
Cu4 Cu 0.50000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
Hg2 Hg 0.50000 0.00000 0.50000 1.00000
I1 I 0.55129 0.22816 0.12757 1.00000
I2 I 0.77184 0.44871 0.62757 1.00000
I3 I 0.77184 0.44871 0.37243 1.00000
I4 I 0.55129 0.22816 0.87243 1.00000
I5 I 0.44871 0.77184 0.12757 1.00000
I6 I 0.22816 0.55129 0.37243 1.00000
I7 I 0.22816 0.55129 0.62757 1.00000
I8 I 0.44871 0.77184 0.87243 1.00000
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