Ti7(PbS)2
Alexandria ALEXAlex-ID: agm003317618 · 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
A2B2C7_302_spg12
Ti6Pb2S Ti2S Pb
2022-01-22 13:48:54.826453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003317618).
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 agm003317618
data_agm003317618
_cell_length_a 5.75500
_cell_length_b 6.31922
_cell_length_c 6.31922
_cell_angle_alpha 68.21908
_cell_angle_beta 96.12902
_cell_angle_gamma 96.12902
_cell_volume 211.62357
_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 0.73977 0.91424 0.50805 1.00000
Ti2 Ti 0.26023 0.49195 0.08576 1.00000
Ti3 Ti 0.26023 0.08576 0.49195 1.00000
Ti4 Ti 0.73977 0.50805 0.91424 1.00000
Ti5 Ti 0.50000 0.00000 0.00000 1.00000
Ti6 Ti 0.31979 0.55407 0.55407 1.00000
Ti7 Ti 0.68021 0.44593 0.44593 1.00000
Pb1 Pb 1.00000 0.20500 0.79500 1.00000
Pb2 Pb 0.00000 0.79500 0.20500 1.00000
S1 S 0.55700 0.22369 0.22369 1.00000
S2 S 0.44300 0.77631 0.77631 1.00000
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