Na3Ni2PdO6
Alexandria ALEXAlex-ID: agm030265697 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Na4Ni3PdO8 Na5Ni3(PdO5)2
2025-01-29 01:00:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030265697).
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 agm030265697
data_agm030265697
_cell_length_a 7.14209
_cell_length_b 7.14209
_cell_length_c 6.37081
_cell_angle_alpha 74.52020
_cell_angle_beta 105.47980
_cell_angle_gamma 155.38134
_cell_volume 130.22646
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.17045 0.82955 0.33139 1.00000
Na3 Na 0.82955 0.17045 0.66861 1.00000
Ni1 Ni 0.16933 0.83067 0.84262 1.00000
Ni2 Ni 0.83067 0.16933 0.15738 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
O1 O 0.65250 0.34750 0.61401 1.00000
O2 O 0.32592 0.67408 0.94531 1.00000
O3 O 0.34750 0.65250 0.38599 1.00000
O4 O 0.99494 0.00506 0.28358 1.00000
O5 O 0.00506 0.99494 0.71642 1.00000
O6 O 0.67408 0.32592 0.05469 1.00000
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