NdNi2BiO6
Alexandria ALEXAlex-ID: agm004950331 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
NdBiO4 NiO
2022-07-30 22:51:02.326961
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004950331).
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 agm004950331
data_agm004950331
_cell_length_a 5.55857
_cell_length_b 5.55803
_cell_length_c 5.48808
_cell_angle_alpha 59.56823
_cell_angle_beta 59.57252
_cell_angle_gamma 59.99363
_cell_volume 119.10159
_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
Nd1 Nd 0.77530 0.77534 0.67397 1.00000
Ni1 Ni 0.51765 0.51766 0.44707 1.00000
Ni2 Ni 0.01662 0.01659 0.95020 1.00000
Bi1 Bi 0.29426 0.29420 0.11729 1.00000
O1 O 0.67468 0.25841 0.21187 1.00000
O2 O 0.25840 0.85502 0.21186 1.00000
O3 O 0.85510 0.67471 0.21182 1.00000
O4 O 0.34830 0.73624 0.73028 1.00000
O5 O 0.73615 0.18515 0.73040 1.00000
O6 O 0.18514 0.34828 0.73045 1.00000
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