Tl2SeS6
Alexandria ALEXAlex-ID: agm005669072 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3295_spg2
Tl2S5 Tl2Se5 SeS7
2023-07-09 17:52:38.510269
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669072).
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 agm005669072
data_agm005669072
_cell_length_a 4.37400
_cell_length_b 9.69713
_cell_length_c 6.89410
_cell_angle_alpha 102.40513
_cell_angle_beta 107.88615
_cell_angle_gamma 104.53042
_cell_volume 255.50305
_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 0.57820 0.91253 0.24491 1.00000
Tl2 Tl 0.42180 0.08747 0.75509 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.86911 0.58028 0.26677 1.00000
S2 S 0.13089 0.41972 0.73323 1.00000
S3 S 0.07730 0.63062 0.77735 1.00000
S4 S 0.73478 0.29050 0.43704 1.00000
S5 S 0.26522 0.70950 0.56296 1.00000
S6 S 0.92270 0.36938 0.22265 1.00000
获取直接链接