Na5Zn3(PdO5)2
Alexandria ALEXAlex-ID: agm010773099 · 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
A2B3C5D10_43_spg2
Na2PdO3 Na3O4 ZnO Na2Zn2O3
2024-12-22 13:48:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010773099).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010773099
data_agm010773099
_cell_length_a 5.44301
_cell_length_b 6.44697
_cell_length_c 7.15264
_cell_angle_alpha 105.40426
_cell_angle_beta 97.09955
_cell_angle_gamma 106.66139
_cell_volume 226.33034
_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 0.00000 0.50000 0.00000 1.00000
Na2 Na 0.80467 0.10189 0.60122 1.00000
Na3 Na 0.59787 0.69834 0.20343 1.00000
Na4 Na 0.40213 0.30166 0.79657 1.00000
Na5 Na 0.19533 0.89811 0.39878 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.20063 0.40206 0.40243 1.00000
Zn3 Zn 0.79937 0.59794 0.59757 1.00000
Pd1 Pd 0.39998 0.80022 0.80024 1.00000
Pd2 Pd 0.60002 0.19978 0.19976 1.00000
O1 O 0.31788 0.87587 0.08228 1.00000
O2 O 0.11961 0.48499 0.69321 1.00000
O3 O 0.89217 0.07888 0.27979 1.00000
O4 O 0.69333 0.68240 0.88162 1.00000
O5 O 0.51193 0.26651 0.47266 1.00000
O6 O 0.68212 0.12413 0.91772 1.00000
O7 O 0.48807 0.73349 0.52734 1.00000
O8 O 0.30667 0.31760 0.11838 1.00000
O9 O 0.10783 0.92112 0.72021 1.00000
O10 O 0.88039 0.51501 0.30679 1.00000
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