P2(PdO4)3
Alexandria ALEXAlex-ID: agm078549535 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C12_112_spg2
PdO2 PdO4 P2PdO6
2025-01-09 20:17:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078549535).
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 agm078549535
data_agm078549535
_cell_length_a 5.08887
_cell_length_b 5.63797
_cell_length_c 7.89174
_cell_angle_alpha 82.05339
_cell_angle_beta 87.38203
_cell_angle_gamma 82.80662
_cell_volume 222.38935
_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
P1 P 0.09758 0.76607 0.70799 1.00000
P2 P 0.90242 0.23393 0.29201 1.00000
Pd1 Pd 0.39476 0.21132 0.53673 1.00000
Pd2 Pd 0.60524 0.78868 0.46327 1.00000
Pd3 Pd 0.50000 0.50000 0.00000 1.00000
O1 O 0.10023 0.04266 0.65703 1.00000
O2 O 0.89977 0.95734 0.34297 1.00000
O3 O 0.16813 0.69098 0.89708 1.00000
O4 O 0.83187 0.30902 0.10292 1.00000
O5 O 0.19033 0.29244 0.30873 1.00000
O6 O 0.80967 0.70756 0.69127 1.00000
O7 O 0.58037 0.77850 0.11636 1.00000
O8 O 0.41963 0.22150 0.88364 1.00000
O9 O 0.58665 0.17780 0.75860 1.00000
O10 O 0.41335 0.82220 0.24140 1.00000
O11 O 0.70662 0.37576 0.41576 1.00000
O12 O 0.29338 0.62424 0.58424 1.00000
获取直接链接