In2Hg6Pb5
Alexandria ALEXAlex-ID: agm005673754 · 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
A2B5C6_110_spg2
In Hg Pb
2023-06-21 17:53:29.454602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673754).
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 agm005673754
data_agm005673754
_cell_length_a 9.53456
_cell_length_b 6.64397
_cell_length_c 5.93434
_cell_angle_alpha 90.51002
_cell_angle_beta 89.33062
_cell_angle_gamma 86.44397
_cell_volume 375.15760
_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
In1 In 0.80518 0.75143 0.37615 1.00000
In2 In 0.19482 0.24857 0.62385 1.00000
Hg1 Hg 0.93744 0.55744 0.78361 1.00000
Hg2 Hg 0.51586 0.26719 0.57222 1.00000
Hg3 Hg 0.16001 0.81188 0.47575 1.00000
Hg4 Hg 0.06256 0.44256 0.21639 1.00000
Hg5 Hg 0.48414 0.73281 0.42778 1.00000
Hg6 Hg 0.83999 0.18812 0.52425 1.00000
Pb1 Pb 0.66930 0.35748 0.06850 1.00000
Pb2 Pb 0.33070 0.64252 0.93150 1.00000
Pb3 Pb 0.64674 0.86275 0.89096 1.00000
Pb4 Pb 0.35326 0.13725 0.10904 1.00000
Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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