Ti15Pb4
Alexandria ALEXAlex-ID: agm073025201 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
Ti3Pb Ti
2024-10-20 07:38:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073025201).
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 agm073025201
data_agm073025201
_cell_length_a 9.71946
_cell_length_b 9.71946
_cell_length_c 9.71946
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 706.81208
_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 0.70412 0.06504 0.94610 1.00000
Ti2 Ti 0.75000 0.87500 0.12500 1.00000
Ti3 Ti 0.13908 0.88105 0.43496 1.00000
Ti4 Ti 0.74198 0.36092 0.79588 1.00000
Ti5 Ti 0.55390 0.61895 0.75802 1.00000
Ti6 Ti 0.24198 0.29588 0.86092 1.00000
Ti7 Ti 0.79588 0.74198 0.36092 1.00000
Ti8 Ti 0.38105 0.63908 0.93496 1.00000
Ti9 Ti 0.05390 0.25802 0.11895 1.00000
Ti10 Ti 0.94610 0.70412 0.06504 1.00000
Ti11 Ti 0.43496 0.13908 0.88105 1.00000
Ti12 Ti 0.29588 0.86092 0.24198 1.00000
Ti13 Ti 0.12500 0.75000 0.87500 1.00000
Ti14 Ti 0.36092 0.79588 0.74198 1.00000
Ti15 Ti 0.37500 0.25000 0.62500 1.00000
Ti16 Ti 0.11895 0.05390 0.25802 1.00000
Ti17 Ti 0.93496 0.38105 0.63908 1.00000
Ti18 Ti 0.44610 0.56504 0.20412 1.00000
Ti19 Ti 0.63908 0.93496 0.38105 1.00000
Ti20 Ti 0.62500 0.37500 0.25000 1.00000
Ti21 Ti 0.06504 0.94610 0.70412 1.00000
Ti22 Ti 0.88105 0.43496 0.13908 1.00000
Ti23 Ti 0.86092 0.24198 0.29588 1.00000
Ti24 Ti 0.75802 0.55390 0.61895 1.00000
Ti25 Ti 0.56504 0.20412 0.44610 1.00000
Ti26 Ti 0.61895 0.75802 0.55390 1.00000
Ti27 Ti 0.20412 0.44610 0.56504 1.00000
Ti28 Ti 0.25000 0.62500 0.37500 1.00000
Ti29 Ti 0.25802 0.11895 0.05390 1.00000
Ti30 Ti 0.87500 0.12500 0.75000 1.00000
Pb1 Pb 0.50000 0.00000 0.60739 1.00000
Pb2 Pb 0.00000 0.60739 0.50000 1.00000
Pb3 Pb 0.50000 0.00000 0.10739 1.00000
Pb4 Pb 0.39261 0.39261 0.39261 1.00000
Pb5 Pb 0.89261 0.89261 0.89261 1.00000
Pb6 Pb 0.00000 0.10739 0.50000 1.00000
Pb7 Pb 0.10739 0.50000 0.00000 1.00000
Pb8 Pb 0.60739 0.50000 0.00000 1.00000
