Tl2PbS6
Alexandria ALEXAlex-ID: agm005709141 · 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
AB2C6_2391_spg166
Tl2S5 PbS
2023-07-09 17:30:36.286900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709141).
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 agm005709141
data_agm005709141
_cell_length_a 5.31243
_cell_length_b 8.91129
_cell_length_c 7.02077
_cell_angle_alpha 129.39309
_cell_angle_beta 82.20658
_cell_angle_gamma 90.00003
_cell_volume 252.87190
_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 0.28636 0.34482 0.68964 1.00000
Tl2 Tl 0.71364 0.65518 0.31036 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
S1 S 0.76940 0.15070 0.74190 1.00000
S2 S 0.23060 0.40880 0.25810 1.00000
S3 S 0.23060 0.84930 0.25810 1.00000
S4 S 0.50000 0.16672 1.00000 1.00000
S5 S 0.76940 0.59120 0.74190 1.00000
S6 S 0.50000 0.83328 0.00000 1.00000
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