Tl5CuS3
Alexandria ALEXAlex-ID: agm003563783 · 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
AB3C5_312_spg12
TlCuS Tl2S
2022-03-29 14:48:40.737094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563783).
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 agm003563783
data_agm003563783
_cell_length_a 7.96002
_cell_length_b 7.96002
_cell_length_c 10.59089
_cell_angle_alpha 78.54921
_cell_angle_beta 78.54921
_cell_angle_gamma 68.10053
_cell_volume 604.49711
_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 0.90621 0.34057 0.29098 1.00000
Tl2 Tl 0.31486 0.68514 0.00000 1.00000
Tl3 Tl 0.77658 0.77658 0.08709 1.00000
Tl4 Tl 0.42419 0.42419 0.32962 1.00000
Tl5 Tl 0.57581 0.57581 0.67038 1.00000
Tl6 Tl 0.22342 0.22342 0.91291 1.00000
Tl7 Tl 0.34057 0.90621 0.29098 1.00000
Tl8 Tl 0.68514 0.31486 0.00000 1.00000
Tl9 Tl 0.09379 0.65943 0.70902 1.00000
Tl10 Tl 0.65943 0.09379 0.70902 1.00000
Cu1 Cu 0.15106 0.15106 0.54064 1.00000
Cu2 Cu 0.84894 0.84894 0.45936 1.00000
S1 S 0.71720 0.71720 0.83562 1.00000
S2 S 0.69916 0.69916 0.42019 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.00000 0.00000 0.50000 1.00000
S5 S 0.28280 0.28280 0.16438 1.00000
S6 S 0.30084 0.30084 0.57981 1.00000
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