Cs6ZnHg3
Alexandria ALEXAlex-ID: agm006015643 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1025_spg14
CsZn13 Cs2Hg CsHg
2023-10-16 21:47:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006015643).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006015643
data_agm006015643
_cell_length_a 8.09200
_cell_length_b 12.04439
_cell_length_c 13.85691
_cell_angle_alpha 107.95458
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1284.76973
_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
Cs1 Cs 0.94294 0.39351 0.13810 1.00000
Cs2 Cs 0.91939 0.30733 0.45638 1.00000
Cs3 Cs 0.97772 0.15537 0.78937 1.00000
Cs4 Cs 0.02228 0.84463 0.21063 1.00000
Cs5 Cs 0.08061 0.69267 0.54362 1.00000
Cs6 Cs 0.05706 0.60649 0.86190 1.00000
Cs7 Cs 0.55706 0.89351 0.63810 1.00000
Cs8 Cs 0.58061 0.80733 0.95638 1.00000
Cs9 Cs 0.52228 0.65537 0.28937 1.00000
Cs10 Cs 0.47772 0.34463 0.71063 1.00000
Cs11 Cs 0.41939 0.19267 0.04362 1.00000
Cs12 Cs 0.44294 0.10649 0.36190 1.00000
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.29855 0.40436 0.33338 1.00000
Hg2 Hg 0.50000 0.50000 0.00000 1.00000
Hg3 Hg 0.70145 0.59564 0.66662 1.00000
Hg4 Hg 0.20145 0.90436 0.83338 1.00000
Hg5 Hg 0.00000 0.00000 0.50000 1.00000
Hg6 Hg 0.79855 0.09564 0.16662 1.00000
