Ti2Pb5Cl12
Alexandria ALEXAlex-ID: agm011823975 · 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
A2B5C12_59_spg12
TiCl3 PbCl2 Pb
2024-06-24 11:44:55.923352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011823975).
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 agm011823975
data_agm011823975
_cell_length_a 9.48657
_cell_length_b 9.48657
_cell_length_c 9.02443
_cell_angle_alpha 74.74188
_cell_angle_beta 74.74188
_cell_angle_gamma 46.07579
_cell_volume 560.53119
_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
Ti1 Ti 0.27840 0.72160 0.50000 1.00000
Ti2 Ti 0.72160 0.27840 0.50000 1.00000
Pb1 Pb 0.26828 0.26828 0.92972 1.00000
Pb2 Pb 0.25711 0.25711 0.30390 1.00000
Pb3 Pb 0.00000 0.00000 0.00000 1.00000
Pb4 Pb 0.74289 0.74289 0.69610 1.00000
Pb5 Pb 0.73172 0.73172 0.07028 1.00000
Cl1 Cl 0.01154 0.01154 0.31896 1.00000
Cl2 Cl 0.58987 0.12287 0.55135 1.00000
Cl3 Cl 0.12287 0.58987 0.55135 1.00000
Cl4 Cl 0.61965 0.11106 0.06985 1.00000
Cl5 Cl 0.11106 0.61965 0.06985 1.00000
Cl6 Cl 0.48873 0.48873 0.70347 1.00000
Cl7 Cl 0.51127 0.51127 0.29653 1.00000
Cl8 Cl 0.38035 0.88894 0.93015 1.00000
Cl9 Cl 0.88894 0.38035 0.93015 1.00000
Cl10 Cl 0.41013 0.87713 0.44865 1.00000
Cl11 Cl 0.87713 0.41013 0.44865 1.00000
Cl12 Cl 0.98846 0.98846 0.68104 1.00000
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