TlHgF
Alexandria ALEXAlex-ID: agm005604662 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_3955_spg5
Hg TlF
2023-06-17 08:35:17.483959
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604662).
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 agm005604662
data_agm005604662
_cell_length_a 4.35858
_cell_length_b 4.37602
_cell_length_c 11.58845
_cell_angle_alpha 79.27382
_cell_angle_beta 79.16058
_cell_angle_gamma 60.13175
_cell_volume 187.13842
_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 0.59132 0.30634 0.51101 1.00000
Tl2 Tl 0.16190 0.87977 0.79643 1.00000
Hg1 Hg 0.00844 0.72806 0.25506 1.00000
Hg2 Hg 0.74467 0.45853 0.05214 1.00000
F1 F 0.23702 0.95154 0.57442 1.00000
F2 F 0.51618 0.23463 0.73301 1.00000
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