Tl2Se5S4
Alexandria ALEXAlex-ID: agm005665173 · 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
A2B4C5_1085_spg12
Tl2S5 Tl2Se5 SeS7
2023-06-24 10:35:45.656364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665173).
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 agm005665173
data_agm005665173
_cell_length_a 17.24588
_cell_length_b 5.27990
_cell_length_c 14.01629
_cell_angle_alpha 79.14356
_cell_angle_beta 161.28726
_cell_angle_gamma 90.00001
_cell_volume 331.46934
_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 0.24451 0.55974 0.88052 1.00000
Tl2 Tl 0.75549 0.44026 0.11948 1.00000
Se1 Se 0.06177 0.77654 0.98870 1.00000
Se2 Se 0.93823 0.22346 0.01130 1.00000
Se3 Se 0.50000 0.00000 0.00000 1.00000
Se4 Se 0.06177 0.23475 0.98870 1.00000
Se5 Se 0.93823 0.76525 0.01130 1.00000
S1 S 0.23133 0.68781 0.62438 1.00000
S2 S 0.76867 0.31219 0.37562 1.00000
S3 S 0.17328 0.03927 0.92146 1.00000
S4 S 0.82672 0.96073 0.07854 1.00000
获取直接链接