Na2P4PbO12
Alexandria ALEXAlex-ID: agm020123031 · 空间群: P4/nbm (#125)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D12_75_spg7
Na4P6PbO18 NaP5Pb2O15
2024-12-19 13:12:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020123031).
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 agm020123031
data_agm020123031
_cell_length_a 10.05876
_cell_length_b 10.05876
_cell_length_c 5.06030
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 511.99519
_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
Na1 Na 0.75000 0.25000 0.50000 1.00000
Na2 Na 0.25000 0.25000 0.50000 1.00000
Na3 Na 0.25000 0.75000 0.50000 1.00000
Na4 Na 0.75000 0.75000 0.50000 1.00000
P1 P 0.78977 0.50000 0.00000 1.00000
P2 P 0.00000 0.28977 0.00000 1.00000
P3 P 0.00000 0.71023 0.00000 1.00000
P4 P 0.21023 0.50000 0.00000 1.00000
P5 P 0.28977 0.00000 0.00000 1.00000
P6 P 0.50000 0.78977 0.00000 1.00000
P7 P 0.50000 0.21023 0.00000 1.00000
P8 P 0.71023 0.00000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Pb2 Pb 0.50000 0.50000 0.50000 1.00000
O1 O 0.78328 0.06151 0.22728 1.00000
O2 O 0.78328 0.93849 0.77272 1.00000
O3 O 0.89119 0.60881 0.86921 1.00000
O4 O 0.89119 0.39119 0.13079 1.00000
O5 O 0.93849 0.21672 0.77272 1.00000
O6 O 0.93849 0.78328 0.22728 1.00000
O7 O 0.06151 0.78328 0.77272 1.00000
O8 O 0.06151 0.21672 0.22728 1.00000
O9 O 0.10881 0.39119 0.86921 1.00000
O10 O 0.10881 0.60881 0.13079 1.00000
O11 O 0.21672 0.93849 0.22728 1.00000
O12 O 0.21672 0.06151 0.77272 1.00000
O13 O 0.28328 0.43849 0.22728 1.00000
O14 O 0.28328 0.56151 0.77272 1.00000
O15 O 0.39119 0.89119 0.86921 1.00000
O16 O 0.39119 0.10881 0.13079 1.00000
O17 O 0.43849 0.28328 0.77272 1.00000
O18 O 0.43849 0.71672 0.22728 1.00000
O19 O 0.56151 0.28328 0.22728 1.00000
O20 O 0.56151 0.71672 0.77272 1.00000
O21 O 0.60881 0.10881 0.86921 1.00000
O22 O 0.60881 0.89119 0.13079 1.00000
O23 O 0.71672 0.56151 0.22728 1.00000
O24 O 0.71672 0.43849 0.77272 1.00000
