Ca(Hg3Bi)2
Alexandria ALEXAlex-ID: agm005651691 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_659_spg136
Hg CaBi2
2023-07-06 14:32:46.244171
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651691).
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 agm005651691
data_agm005651691
_cell_length_a 4.81457
_cell_length_b 10.18789
_cell_length_c 9.97953
_cell_angle_alpha 90.00387
_cell_angle_beta 90.07161
_cell_angle_gamma 90.00042
_cell_volume 489.49878
_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
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.00039 0.99577 0.15541 1.00000
Hg2 Hg 0.99960 0.67319 0.53706 1.00000
Hg3 Hg 0.99957 0.66059 0.86649 1.00000
Hg4 Hg 0.50043 0.16060 0.63350 1.00000
Hg5 Hg 0.50039 0.17319 0.96294 1.00000
Hg6 Hg 0.49961 0.49577 0.34459 1.00000
Hg7 Hg 0.99961 0.00423 0.84459 1.00000
Hg8 Hg 0.00040 0.32681 0.46294 1.00000
Hg9 Hg 0.00043 0.33941 0.13351 1.00000
Hg10 Hg 0.49957 0.83940 0.36650 1.00000
Hg11 Hg 0.49961 0.82681 0.03706 1.00000
Hg12 Hg 0.50039 0.50423 0.65541 1.00000
Bi1 Bi 0.00106 0.33257 0.78766 1.00000
Bi2 Bi 0.49894 0.83258 0.71234 1.00000
Bi3 Bi 0.50106 0.16742 0.28766 1.00000
Bi4 Bi 0.99894 0.66743 0.21234 1.00000
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