Tl(S3F)4
Alexandria ALEXAlex-ID: agm099415776 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1130_spg1
SF4 TlS11
2025-04-15 13:52:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099415776).
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 agm099415776
data_agm099415776
_cell_length_a 5.41999
_cell_length_b 8.74247
_cell_length_c 9.97034
_cell_angle_alpha 91.11493
_cell_angle_beta 84.31067
_cell_angle_gamma 98.78751
_cell_volume 464.58601
_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 0.79910 0.23606 0.14865 1.00000
S1 S 0.35133 0.15881 0.87424 1.00000
S2 S 0.12046 0.76885 0.88455 1.00000
S3 S 0.44835 0.34218 0.57697 1.00000
S4 S 0.59840 0.71958 0.63573 1.00000
S5 S 0.83654 0.89728 0.35095 1.00000
S6 S 0.50198 0.79453 0.45620 1.00000
S7 S 0.08559 0.96486 0.80244 1.00000
S8 S 0.74245 0.51604 0.60709 1.00000
S9 S 0.28632 0.17379 0.11912 1.00000
S10 S 0.97471 0.72783 0.24324 1.00000
S11 S 0.22953 0.32292 0.75996 1.00000
S12 S 0.81237 0.70727 0.05183 1.00000
F1 F 0.72002 0.88653 0.05819 1.00000
F2 F 0.95779 0.52835 0.04168 1.00000
F3 F 0.26247 0.15914 0.29460 1.00000
F4 F 0.77259 0.34597 0.34457 1.00000
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