CoNi9O10
Alexandria ALEXAlex-ID: agm008317126 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB9C10_3_spg2
Co3O4 NiO Ni
2024-05-04 15:10:23.922401
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008317126).
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 agm008317126
data_agm008317126
_cell_length_a 5.18389
_cell_length_b 5.98620
_cell_length_c 6.69751
_cell_angle_alpha 102.91082
_cell_angle_beta 97.41787
_cell_angle_gamma 106.79339
_cell_volume 189.71948
_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
Co1 Co 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.39967 0.79942 0.79953 1.00000
Ni3 Ni 0.39924 0.30002 0.79928 1.00000
Ni4 Ni 0.20010 0.40027 0.40036 1.00000
Ni5 Ni 0.79990 0.59973 0.59964 1.00000
Ni6 Ni 0.79958 0.10010 0.60024 1.00000
Ni7 Ni 0.20042 0.89990 0.39976 1.00000
Ni8 Ni 0.60076 0.69998 0.20072 1.00000
Ni9 Ni 0.60033 0.20058 0.20047 1.00000
O1 O 0.69714 0.15115 0.89929 1.00000
O2 O 0.09947 0.45026 0.70033 1.00000
O3 O 0.69804 0.64728 0.89890 1.00000
O4 O 0.10050 0.94916 0.69732 1.00000
O5 O 0.49967 0.25013 0.49935 1.00000
O6 O 0.50033 0.74987 0.50065 1.00000
O7 O 0.30196 0.35272 0.10110 1.00000
O8 O 0.90053 0.54974 0.29967 1.00000
O9 O 0.89950 0.05084 0.30268 1.00000
O10 O 0.30286 0.84885 0.10071 1.00000
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