TaPbO3
Alexandria ALEXAlex-ID: agm005774304 · 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
ABC3_1575_spg12
Ta2PbO6 Pb
2023-07-05 08:57:54.145384
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774304).
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 agm005774304
data_agm005774304
_cell_length_a 3.08684
_cell_length_b 7.82556
_cell_length_c 7.57282
_cell_angle_alpha 92.38819
_cell_angle_beta 90.00000
_cell_angle_gamma 101.37492
_cell_volume 179.17565
_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
Ta1 Ta 0.38807 0.77614 0.31902 1.00000
Ta2 Ta 0.61193 0.22386 0.68098 1.00000
Pb1 Pb 0.11941 0.23881 0.16877 1.00000
Pb2 Pb 0.88059 0.76119 0.83123 1.00000
O1 O 0.94105 0.88209 0.17985 1.00000
O2 O 0.05895 0.11791 0.82015 1.00000
O3 O 0.72160 0.44320 0.76682 1.00000
O4 O 0.27840 0.55680 0.23318 1.00000
O5 O 0.89087 0.78175 0.49382 1.00000
O6 O 0.10913 0.21825 0.50618 1.00000
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