Th4HgPb3
Alexandria ALEXAlex-ID: agm006079136 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_366_spg12
ThHg3 ThHg2Pb Th5Pb4
2023-09-26 00:21:13.474776
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006079136).
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 agm006079136
data_agm006079136
_cell_length_a 5.88418
_cell_length_b 5.88415
_cell_length_c 8.04331
_cell_angle_alpha 111.37170
_cell_angle_beta 111.45564
_cell_angle_gamma 90.00000
_cell_volume 238.49374
_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
Pb1 Pb 0.00000 0.50000 0.00000 1.00000
Pb2 Pb 0.74710 0.24681 0.49420 1.00000
Pb3 Pb 0.25290 0.75319 0.50580 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Th1 Th 0.37447 0.37474 0.74894 1.00000
Th2 Th 0.62553 0.62526 0.25106 1.00000
Th3 Th 0.12553 0.12575 0.25106 1.00000
Th4 Th 0.87447 0.87425 0.74894 1.00000
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