Th2ScHg6
Alexandria ALEXAlex-ID: agm005771008 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_735_spg191
ThHg2 ThHg3 ScHg
2023-07-09 11:47:04.747856
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771008).
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 agm005771008
data_agm005771008
_cell_length_a 3.35499
_cell_length_b 8.71245
_cell_length_c 8.71245
_cell_angle_alpha 60.00037
_cell_angle_beta 89.97785
_cell_angle_gamma 89.97784
_cell_volume 220.54842
_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
Th1 Th 0.00002 0.33330 0.33330 1.00000
Th2 Th 0.99998 0.66670 0.66670 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.49892 0.67320 0.00003 1.00000
Hg2 Hg 0.50108 0.99997 0.32680 1.00000
Hg3 Hg 0.50108 0.32680 0.99997 1.00000
Hg4 Hg 0.50000 0.67315 0.32685 1.00000
Hg5 Hg 0.49892 0.00003 0.67320 1.00000
Hg6 Hg 0.50000 0.32685 0.67315 1.00000
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