ZnNi4O5
Alexandria ALEXAlex-ID: agm005507004 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_27_spg166
NiO ZnO
2023-03-20 23:32:49.708968
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507004).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005507004
data_agm005507004
_cell_length_a 12.38436
_cell_length_b 12.38436
_cell_length_c 12.38436
_cell_angle_alpha 13.92328
_cell_angle_beta 13.92328
_cell_angle_gamma 13.92328
_cell_volume 95.70963
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.59930 0.59930 0.59930 1.00000
Ni2 Ni 0.19974 0.19974 0.19974 1.00000
Ni3 Ni 0.80026 0.80026 0.80026 1.00000
Ni4 Ni 0.40070 0.40070 0.40070 1.00000
O1 O 0.70113 0.70113 0.70113 1.00000
O2 O 0.10049 0.10049 0.10049 1.00000
O3 O 0.50000 0.50000 0.50000 1.00000
O4 O 0.29887 0.29887 0.29887 1.00000
O5 O 0.89951 0.89951 0.89951 1.00000
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