TlIn2Pb2Cl7
Alexandria ALEXAlex-ID: agm004589092 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
InCl TlPbCl3 PbCl2
2022-06-25 09:54:43.320701
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589092).
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 agm004589092
data_agm004589092
_cell_length_a 5.75069
_cell_length_b 6.05162
_cell_length_c 14.03331
_cell_angle_alpha 102.45168
_cell_angle_beta 101.82331
_cell_angle_gamma 90.00000
_cell_volume 466.26892
_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 1.00000 0.14796 1.00000 1.00000
In1 In 0.27146 0.77531 0.54292 1.00000
In2 In 0.72854 0.23239 0.45708 1.00000
Pb1 Pb 0.39520 0.37481 0.79039 1.00000
Pb2 Pb 0.60480 0.58441 0.20961 1.00000
Cl1 Cl 0.38255 0.90532 0.76510 1.00000
Cl2 Cl 0.71390 0.71781 0.42780 1.00000
Cl3 Cl 0.08995 0.56837 0.17989 1.00000
Cl4 Cl 0.61745 0.14022 0.23490 1.00000
Cl5 Cl 0.28610 0.29001 0.57220 1.00000
Cl6 Cl 0.91005 0.38848 0.82011 1.00000
Cl7 Cl 0.50000 0.37461 0.00000 1.00000
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