Ca4Tl5Hg3
Alexandria ALEXAlex-ID: agm005695829 · 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
A3B4C5_131_spg2
Ca3Tl5 CaTl3 CaTlHg
2023-06-29 13:35:26.125303
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695829).
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 agm005695829
data_agm005695829
_cell_length_a 5.79284
_cell_length_b 9.92874
_cell_length_c 10.99640
_cell_angle_alpha 137.43413
_cell_angle_beta 59.65489
_cell_angle_gamma 123.60426
_cell_volume 350.93826
_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 0.94162 0.11632 0.91448 1.00000
Ca2 Ca 0.10450 0.39932 0.55944 1.00000
Ca3 Ca 0.89550 0.60068 0.44056 1.00000
Ca4 Ca 0.05838 0.88368 0.08552 1.00000
Tl1 Tl 0.59507 0.61626 0.78877 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.74198 0.38181 0.88970 1.00000
Tl4 Tl 0.25802 0.61819 0.11030 1.00000
Tl5 Tl 0.40493 0.38374 0.21123 1.00000
Hg1 Hg 0.61853 0.12723 0.26239 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
Hg3 Hg 0.38147 0.87277 0.73761 1.00000
获取直接链接