Tl3(HI)4
Alexandria ALEXAlex-ID: agm005708616 · 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
A3B4C4_179_spg12
H6I I TlI
2023-06-29 21:21:46.340876
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708616).
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 agm005708616
data_agm005708616
_cell_length_a 4.20903
_cell_length_b 9.02614
_cell_length_c 10.08312
_cell_angle_alpha 64.35089
_cell_angle_beta 77.95283
_cell_angle_gamma 76.51694
_cell_volume 333.25817
_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 0.87401 0.25222 0.99976 1.00000
Tl2 Tl 0.12599 0.74778 0.00024 1.00000
Tl3 Tl 0.00000 0.50000 0.50000 1.00000
H1 H 0.66332 0.12754 0.54581 1.00000
H2 H 0.41995 0.21234 0.94777 1.00000
H3 H 0.33668 0.87246 0.45419 1.00000
H4 H 0.58005 0.78766 0.05223 1.00000
I1 I 0.79583 0.64002 0.76832 1.00000
I2 I 0.20417 0.35998 0.23168 1.00000
I3 I 0.42877 0.84716 0.29529 1.00000
I4 I 0.57123 0.15284 0.70471 1.00000
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