Na3MgNiPdO6
Alexandria ALEXAlex-ID: agm010954577 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E6_10_spg5
Na5Ni3(PdO5)2 Na5NiO4 Na3O4 Na2PdO3 MgO
2024-12-06 00:02:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010954577).
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 agm010954577
data_agm010954577
_cell_length_a 5.30103
_cell_length_b 5.30103
_cell_length_c 5.65489
_cell_angle_alpha 80.83941
_cell_angle_beta 99.16059
_cell_angle_gamma 60.43188
_cell_volume 131.11517
_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 0.83291 0.83291 0.00000 1.00000
Na2 Na 0.49980 0.49980 0.00000 1.00000
Na3 Na 0.16758 0.16758 0.00000 1.00000
Mg1 Mg 0.66850 0.66850 0.50000 1.00000
Ni1 Ni 0.33426 0.33426 0.50000 1.00000
Pd1 Pd 0.99907 0.99907 0.50000 1.00000
O1 O 0.72985 0.25733 0.69820 1.00000
O2 O 0.39389 0.94255 0.70204 1.00000
O3 O 0.07372 0.60087 0.70468 1.00000
O4 O 0.94255 0.39389 0.29796 1.00000
O5 O 0.60087 0.07372 0.29532 1.00000
O6 O 0.25733 0.72985 0.30180 1.00000
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