Tl4AgCl8
Alexandria ALEXAlex-ID: agm097341806 · 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
AB4C8_1196_spg1
Tl5(AgCl4)3 Tl2Cl3 TlCl2
2025-06-12 17:48:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097341806).
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 agm097341806
data_agm097341806
_cell_length_a 4.59395
_cell_length_b 10.81441
_cell_length_c 10.91846
_cell_angle_alpha 56.72505
_cell_angle_beta 78.83448
_cell_angle_gamma 81.95962
_cell_volume 444.54653
_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 0.25485 0.82956 0.12418 1.00000
Tl2 Tl 0.97704 0.48549 0.97039 1.00000
Tl3 Tl 0.14799 0.49326 0.58115 1.00000
Tl4 Tl 0.56706 0.94597 0.45665 1.00000
Ag1 Ag 0.50272 0.11200 0.99347 1.00000
Cl1 Cl 0.10653 0.12031 0.17310 1.00000
Cl2 Cl 0.37599 0.58576 0.10579 1.00000
Cl3 Cl 0.05055 0.74047 0.63780 1.00000
Cl4 Cl 0.73138 0.19775 0.56254 1.00000
Cl5 Cl 0.72627 0.73292 0.32542 1.00000
Cl6 Cl 0.58183 0.35902 0.36366 1.00000
Cl7 Cl 0.58233 0.39061 0.81849 1.00000
Cl8 Cl 0.89546 0.00688 0.88737 1.00000
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