Tl4Hg3O2
Alexandria ALEXAlex-ID: agm005651082 · 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_1207_spg12
Tl2O Hg
2023-06-27 21:05:50.232167
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651082).
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 agm005651082
data_agm005651082
_cell_length_a 3.69120
_cell_length_b 10.40582
_cell_length_c 8.53110
_cell_angle_alpha 124.10925
_cell_angle_beta 90.00000
_cell_angle_gamma 100.21614
_cell_volume 265.01039
_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
Tl1 Tl 0.79500 0.59000 0.72603 1.00000
Tl2 Tl 0.20500 0.41000 0.27397 1.00000
Tl3 Tl 0.56215 0.12431 0.39844 1.00000
Tl4 Tl 0.43785 0.87569 0.60156 1.00000
Hg1 Hg 0.84718 0.69437 0.19188 1.00000
Hg2 Hg 0.15282 0.30563 0.80812 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
O1 O 0.67373 0.34745 0.40674 1.00000
O2 O 0.32627 0.65255 0.59326 1.00000
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