ZnNi3(B2O5)2
Alexandria ALEXAlex-ID: agm005237089 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D10_23_spg1
Ni3(BO3)2 ZnB4O7 Zn4B6O13
2023-05-07 12:38:19.238118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237089).
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 agm005237089
data_agm005237089
_cell_length_a 3.14548
_cell_length_b 6.22706
_cell_length_c 9.24872
_cell_angle_alpha 104.47206
_cell_angle_beta 90.92148
_cell_angle_gamma 91.91125
_cell_volume 175.25409
_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 0.28099 0.78223 0.64133 1.00000
Ni1 Ni 0.75596 0.62296 0.89743 1.00000
Ni2 Ni 0.23874 0.37811 0.10272 1.00000
Ni3 Ni 0.73096 0.20760 0.34994 1.00000
B1 B 0.30092 0.31708 0.64199 1.00000
B2 B 0.70585 0.68190 0.35601 1.00000
B3 B 0.65558 0.12150 0.83436 1.00000
B4 B 0.33539 0.87877 0.16796 1.00000
O1 O 0.25183 0.52206 0.74148 1.00000
O2 O 0.74653 0.47631 0.25941 1.00000
O3 O 0.23751 0.27738 0.49280 1.00000
O4 O 0.78090 0.72778 0.50477 1.00000
O5 O 0.43774 0.14173 0.70163 1.00000
O6 O 0.56360 0.85766 0.29823 1.00000
O7 O 0.75705 0.90947 0.82710 1.00000
O8 O 0.23041 0.09388 0.18093 1.00000
O9 O 0.73593 0.30869 0.94925 1.00000
O10 O 0.25410 0.69489 0.05268 1.00000
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