Tl2SF
Alexandria ALEXAlex-ID: agm005704490 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7240_spg129
Tl2S Tl2S5 TlF
2023-07-12 01:58:06.009571
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704490).
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 agm005704490
data_agm005704490
_cell_length_a 4.08136
_cell_length_b 4.07174
_cell_length_c 13.16985
_cell_angle_alpha 94.37635
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 218.22137
_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 0.75000 0.22422 0.89550 1.00000
Tl2 Tl 0.25000 0.77578 0.10450 1.00000
Tl3 Tl 0.75000 0.27851 0.61374 1.00000
Tl4 Tl 0.25000 0.72149 0.38626 1.00000
S1 S 0.75000 0.27802 0.11750 1.00000
S2 S 0.25000 0.72198 0.88250 1.00000
F1 F 0.75000 0.74903 0.49986 1.00000
F2 F 0.25000 0.25097 0.50014 1.00000
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