Na5Mg2Zn(PdO5)2
Alexandria ALEXAlex-ID: agm010773583 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5E10_2_spg1
Na2Zn2O3 Na3O4 Na2PdO3 ZnO MgO
2025-01-18 15:49:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010773583).
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 agm010773583
data_agm010773583
_cell_length_a 5.36534
_cell_length_b 6.45881
_cell_length_c 7.16936
_cell_angle_alpha 105.99173
_cell_angle_beta 97.08033
_cell_angle_gamma 106.21640
_cell_volume 223.86964
_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 0.20118 0.89991 0.39826 1.00000
Na2 Na 0.00095 0.50016 0.99775 1.00000
Na3 Na 0.79863 0.10000 0.60296 1.00000
Na4 Na 0.60422 0.70178 0.20098 1.00000
Na5 Na 0.39380 0.29824 0.80047 1.00000
Mg1 Mg 0.20119 0.40237 0.40230 1.00000
Mg2 Mg 0.39934 0.79894 0.79932 1.00000
Zn1 Zn 0.99944 0.99897 0.99829 1.00000
Pd1 Pd 0.59963 0.19876 0.19924 1.00000
Pd2 Pd 0.80048 0.60074 0.60055 1.00000
O1 O 0.51254 0.27856 0.48127 1.00000
O2 O 0.31860 0.88406 0.09002 1.00000
O3 O 0.09742 0.47707 0.68254 1.00000
O4 O 0.89655 0.07934 0.28020 1.00000
O5 O 0.70901 0.67018 0.87334 1.00000
O6 O 0.88765 0.52151 0.31896 1.00000
O7 O 0.68783 0.13087 0.92645 1.00000
O8 O 0.50324 0.72330 0.51865 1.00000
O9 O 0.30375 0.32065 0.11910 1.00000
O10 O 0.08456 0.91458 0.70937 1.00000
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