Tl5SBr3
Alexandria ALEXAlex-ID: agm072380902 · 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
AB3C5_917_spg8
Tl6SBr4 Tl2S
2024-09-24 23:14:54.040271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072380902).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072380902
data_agm072380902
_cell_length_a 6.54030
_cell_length_b 8.07165
_cell_length_c 8.36777
_cell_angle_alpha 108.48772
_cell_angle_beta 108.58728
_cell_angle_gamma 98.60853
_cell_volume 381.33006
_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 0.37152 0.23597 0.00374 1.00000
Tl2 Tl 0.70916 0.09585 0.73337 1.00000
Tl3 Tl 0.30765 0.89599 0.27448 1.00000
Tl4 Tl 0.99397 0.27432 0.30493 1.00000
Tl5 Tl 0.00918 0.66812 0.70486 1.00000
S1 S 0.00817 0.98026 0.99618 1.00000
Br1 Br 0.52068 0.37131 0.45142 1.00000
Br2 Br 0.03392 0.99935 0.52845 1.00000
Br3 Br 0.04576 0.47884 0.00256 1.00000
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