NbIO2
Alexandria ALEXAlex-ID: agm003125035 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_404_spg62
Nb12O29 NbI3O I
2015-02-09 03:17:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003125035).
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 agm003125035
data_agm003125035
_cell_length_a 3.81187
_cell_length_b 4.00371
_cell_length_c 21.66041
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 330.57259
_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
I1 I 0.25000 0.99500 0.67082 1.00000
I2 I 0.75000 0.00500 0.32918 1.00000
I3 I 0.25000 0.50500 0.17082 1.00000
I4 I 0.75000 0.49500 0.82918 1.00000
Nb1 Nb 0.25000 0.54945 0.93477 1.00000
Nb2 Nb 0.75000 0.04945 0.56523 1.00000
Nb3 Nb 0.75000 0.45055 0.06523 1.00000
Nb4 Nb 0.25000 0.95055 0.43477 1.00000
O1 O 0.25000 0.49883 0.42797 1.00000
O2 O 0.75000 0.50117 0.57203 1.00000
O3 O 0.25000 0.00117 0.92797 1.00000
O4 O 0.75000 0.00622 0.46857 1.00000
O5 O 0.25000 0.99378 0.53143 1.00000
O6 O 0.25000 0.50622 0.03143 1.00000
O7 O 0.75000 0.99883 0.07203 1.00000
O8 O 0.75000 0.49378 0.96857 1.00000
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