Nb(Cl2O)2
Alexandria ALEXAlex-ID: agm005487375 · 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
AB2C4_1749_spg1
NbCl3O Nb3ClO7 Cl2O
2023-03-18 01:54:18.110535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487375).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005487375
data_agm005487375
_cell_length_a 4.47093
_cell_length_b 7.02440
_cell_length_c 6.83097
_cell_angle_alpha 105.07264
_cell_angle_beta 102.56827
_cell_angle_gamma 102.13832
_cell_volume 193.91176
_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
Nb1 Nb 0.10595 0.26211 0.83505 1.00000
Cl1 Cl 0.39716 0.35950 0.59979 1.00000
Cl2 Cl 0.69451 0.28367 0.04557 1.00000
Cl3 Cl 0.30868 0.70492 0.05875 1.00000
Cl4 Cl 0.60525 0.81487 0.36119 1.00000
O1 O 0.87971 0.36352 0.64054 1.00000
O2 O 0.96515 0.99411 0.72001 1.00000
获取直接链接