TiPb15O17
Alexandria ALEXAlex-ID: agm005238002 · 空间群: Pmm2 (#25)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB15C17_0_spg25
PbO TiPbO3
2024-10-07 01:35:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238002).
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 agm005238002
data_agm005238002
_cell_length_a 3.92693
_cell_length_b 33.17166
_cell_length_c 5.30226
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 690.68791
_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 0.50000 0.87500 0.85672 1.00000
Pb1 Pb 0.00000 0.05900 0.22361 1.00000
Pb2 Pb 0.00000 0.18530 0.22170 1.00000
Pb3 Pb 0.00000 0.31176 0.22231 1.00000
Pb4 Pb 0.00000 0.56470 0.22170 1.00000
Pb5 Pb 0.00000 0.69100 0.22361 1.00000
Pb6 Pb 0.00000 0.93234 0.24587 1.00000
Pb7 Pb 0.50000 0.12200 0.77476 1.00000
Pb8 Pb 0.50000 0.24857 0.77472 1.00000
Pb9 Pb 0.50000 0.37500 0.77508 1.00000
Pb10 Pb 0.50000 0.50143 0.77472 1.00000
Pb11 Pb 0.50000 0.62800 0.77476 1.00000
Pb12 Pb 0.50000 0.75500 0.78294 1.00000
Pb13 Pb 0.50000 0.99500 0.78294 1.00000
Pb14 Pb 0.00000 0.43824 0.22231 1.00000
Pb15 Pb 0.00000 0.81766 0.24587 1.00000
O1 O 0.00000 0.99562 0.01956 1.00000
O2 O 0.00000 0.12210 0.01188 1.00000
O3 O 0.00000 0.24856 0.01206 1.00000
O4 O 0.00000 0.50144 0.01206 1.00000
O5 O 0.00000 0.62790 0.01188 1.00000
O6 O 0.00000 0.87500 0.97203 1.00000
O7 O 0.50000 0.05879 0.98588 1.00000
O8 O 0.50000 0.18532 0.98428 1.00000
O9 O 0.50000 0.31179 0.98500 1.00000
O10 O 0.50000 0.43821 0.98500 1.00000
O11 O 0.50000 0.56468 0.98428 1.00000
O12 O 0.50000 0.81948 0.99010 1.00000
O13 O 0.50000 0.69121 0.98588 1.00000
O14 O 0.50000 0.87500 0.53069 1.00000
O15 O 0.50000 0.93052 0.99010 1.00000
O16 O 0.00000 0.37500 0.01247 1.00000
O17 O 0.00000 0.75438 0.01956 1.00000
