NiAg2(PdO3)2
Alexandria ALEXAlex-ID: agm032196399 · 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
AB2C2D6_0_spg12
NiAg2(PdO3)2
2024-12-04 05:39:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032196399).
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 agm032196399
data_agm032196399
_cell_length_a 5.34132
_cell_length_b 5.34132
_cell_length_c 6.59076
_cell_angle_alpha 81.00946
_cell_angle_beta 98.99054
_cell_angle_gamma 59.98594
_cell_volume 154.65745
_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
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.17229 0.17229 0.50000 1.00000
Ag2 Ag 0.82771 0.82771 0.50000 1.00000
Pd1 Pd 0.66402 0.66402 0.00000 1.00000
Pd2 Pd 0.33598 0.33598 0.00000 1.00000
O1 O 0.59431 0.40569 0.83620 1.00000
O2 O 0.27454 0.06204 0.83535 1.00000
O3 O 0.40569 0.59431 0.16380 1.00000
O4 O 0.93796 0.72546 0.83535 1.00000
O5 O 0.72546 0.93796 0.16465 1.00000
O6 O 0.06204 0.27454 0.16465 1.00000
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