SiP4PdPbO14
Alexandria ALEXAlex-ID: agm003248482 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4E14_2_spg11
SiP2O7 P2PdPbO7
2021-12-20 07:43:56.993718
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003248482).
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 agm003248482
data_agm003248482
_cell_length_a 17.53152
_cell_length_b 4.69741
_cell_length_c 6.54590
_cell_angle_alpha 77.33200
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 525.94996
_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
Si1 Si 0.00000 0.00000 0.00000 1.00000
Si2 Si 0.50000 0.00000 0.00000 1.00000
P1 P 0.12377 0.12305 0.64783 1.00000
P2 P 0.62377 0.87695 0.35217 1.00000
P3 P 0.87623 0.87695 0.35217 1.00000
P4 P 0.37623 0.12305 0.64783 1.00000
P5 P 0.08618 0.43109 0.22003 1.00000
P6 P 0.58618 0.56891 0.77997 1.00000
P7 P 0.91382 0.56891 0.77997 1.00000
P8 P 0.41382 0.43109 0.22003 1.00000
Pd1 Pd 0.25000 0.62550 0.64349 1.00000
Pd2 Pd 0.75000 0.37450 0.35651 1.00000
Pb1 Pb 0.25000 0.12499 0.13646 1.00000
Pb2 Pb 0.75000 0.87501 0.86354 1.00000
O1 O 0.07306 0.32785 0.47084 1.00000
O2 O 0.57306 0.67215 0.52916 1.00000
O3 O 0.92694 0.67215 0.52916 1.00000
O4 O 0.42694 0.32785 0.47084 1.00000
O5 O 0.06858 0.94313 0.80598 1.00000
O6 O 0.56858 0.05687 0.19402 1.00000
O7 O 0.93142 0.05687 0.19402 1.00000
O8 O 0.43142 0.94313 0.80598 1.00000
O9 O 0.17013 0.93391 0.52755 1.00000
O10 O 0.67013 0.06609 0.47245 1.00000
O11 O 0.82987 0.06609 0.47245 1.00000
O12 O 0.32987 0.93391 0.52755 1.00000
O13 O 0.17190 0.31490 0.76234 1.00000
O14 O 0.67190 0.68510 0.23766 1.00000
O15 O 0.82810 0.68510 0.23766 1.00000
O16 O 0.32810 0.31490 0.76234 1.00000
O17 O 0.07223 0.16007 0.12843 1.00000
O18 O 0.57223 0.83993 0.87157 1.00000
O19 O 0.92777 0.83993 0.87157 1.00000
O20 O 0.42777 0.16007 0.12843 1.00000
O21 O 0.02352 0.65768 0.15831 1.00000
O22 O 0.52352 0.34232 0.84169 1.00000
O23 O 0.97648 0.34232 0.84169 1.00000
O24 O 0.47648 0.65768 0.15831 1.00000
O25 O 0.16825 0.53013 0.18033 1.00000
O26 O 0.66825 0.46987 0.81967 1.00000
O27 O 0.83175 0.46987 0.81967 1.00000
O28 O 0.33175 0.53013 0.18033 1.00000
