TiPb
Alexandria ALEXAlex-ID: agm004453077 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2174_spg70
Ti3Pb Pb
2022-05-30 13:50:59.457947
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004453077).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004453077
data_agm004453077
_cell_length_a 9.05172
_cell_length_b 15.51406
_cell_length_c 5.42186
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 761.38650
_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 0.00000 0.91607 0.00000 1.00000
Ti2 Ti 0.00000 0.08393 0.00000 1.00000
Ti3 Ti 0.25000 0.83393 0.25000 1.00000
Ti4 Ti 0.25000 0.66607 0.25000 1.00000
Ti5 Ti 0.00000 0.41607 0.50000 1.00000
Ti6 Ti 0.00000 0.58393 0.50000 1.00000
Ti7 Ti 0.25000 0.33393 0.75000 1.00000
Ti8 Ti 0.25000 0.16607 0.75000 1.00000
Ti9 Ti 0.50000 0.91607 0.50000 1.00000
Ti10 Ti 0.50000 0.08393 0.50000 1.00000
Ti11 Ti 0.75000 0.83393 0.75000 1.00000
Ti12 Ti 0.75000 0.66607 0.75000 1.00000
Ti13 Ti 0.50000 0.41607 0.00000 1.00000
Ti14 Ti 0.50000 0.58393 0.00000 1.00000
Ti15 Ti 0.75000 0.33393 0.25000 1.00000
Ti16 Ti 0.75000 0.16607 0.25000 1.00000
Pb1 Pb 0.32998 0.00000 0.00000 1.00000
Pb2 Pb 0.67002 0.00000 0.00000 1.00000
Pb3 Pb 0.92002 0.75000 0.25000 1.00000
Pb4 Pb 0.57998 0.75000 0.25000 1.00000
Pb5 Pb 0.32998 0.50000 0.50000 1.00000
Pb6 Pb 0.67002 0.50000 0.50000 1.00000
Pb7 Pb 0.92002 0.25000 0.75000 1.00000
Pb8 Pb 0.57998 0.25000 0.75000 1.00000
Pb9 Pb 0.82998 0.00000 0.50000 1.00000
Pb10 Pb 0.17002 0.00000 0.50000 1.00000
Pb11 Pb 0.42002 0.75000 0.75000 1.00000
Pb12 Pb 0.07998 0.75000 0.75000 1.00000
Pb13 Pb 0.82998 0.50000 0.00000 1.00000
Pb14 Pb 0.17002 0.50000 0.00000 1.00000
Pb15 Pb 0.42002 0.25000 0.25000 1.00000
Pb16 Pb 0.07998 0.25000 0.25000 1.00000
