Ba3(Cd2Hg)2
Alexandria ALEXAlex-ID: agm005603977 · 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
A2B3C4_33_spg2
BaCdHg BaCd2
2023-06-26 20:12:56.097497
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603977).
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 agm005603977
data_agm005603977
_cell_length_a 5.16405
_cell_length_b 6.74643
_cell_length_c 10.15558
_cell_angle_alpha 69.77526
_cell_angle_beta 75.27105
_cell_angle_gamma 67.49745
_cell_volume 303.66857
_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
Ba1 Ba 0.32999 0.67627 0.66375 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.67001 0.32373 0.33625 1.00000
Cd1 Cd 0.27573 0.39301 0.05553 1.00000
Cd2 Cd 0.72427 0.60699 0.94447 1.00000
Cd3 Cd 0.05012 0.28570 0.61406 1.00000
Cd4 Cd 0.94988 0.71430 0.38594 1.00000
Hg1 Hg 0.39206 0.94215 0.27372 1.00000
Hg2 Hg 0.60794 0.05785 0.72628 1.00000
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