UTl2(SF2)2
Alexandria ALEXAlex-ID: agm004565636 · 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
AB2C2D4_261_spg12
UTl4S5 U(TlS2)2 Tl2S5 UTlF6
2022-06-19 14:04:32.445702
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565636).
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 agm004565636
data_agm004565636
_cell_length_a 5.38011
_cell_length_b 6.96451
_cell_length_c 6.96451
_cell_angle_alpha 54.29745
_cell_angle_beta 92.46912
_cell_angle_gamma 92.46912
_cell_volume 211.66518
_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
U1 U 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.16979 0.67042 0.67042 1.00000
Tl2 Tl 0.83021 0.32958 0.32958 1.00000
S1 S 0.31905 0.18064 0.18064 1.00000
S2 S 0.68095 0.81936 0.81936 1.00000
F1 F 0.25415 0.70955 0.18491 1.00000
F2 F 0.74585 0.81509 0.29045 1.00000
F3 F 0.74585 0.29045 0.81509 1.00000
F4 F 0.25415 0.18491 0.70955 1.00000
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