Nb3OF11
Alexandria ALEXAlex-ID: agm008290096 · 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
AB3C11_36_spg1
Nb4O5F7 Nb2F5 NbF5
2024-04-23 17:12:31.345594
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008290096).
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 agm008290096
data_agm008290096
_cell_length_a 5.36729
_cell_length_b 5.80404
_cell_length_c 7.92266
_cell_angle_alpha 76.56039
_cell_angle_beta 73.55178
_cell_angle_gamma 86.96452
_cell_volume 230.20230
_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 0.99635 0.03123 0.98707 1.00000
Nb2 Nb 0.80179 0.59171 0.69470 1.00000
Nb3 Nb 0.18858 0.40300 0.32126 1.00000
O1 O 0.92864 0.31144 0.83203 1.00000
F1 F 0.35553 0.98881 0.87398 1.00000
F2 F 0.44724 0.52566 0.80752 1.00000
F3 F 0.90586 0.80225 0.84188 1.00000
F4 F 0.19437 0.59286 0.50789 1.00000
F5 F 0.24125 0.12404 0.48156 1.00000
F6 F 0.78699 0.88085 0.52143 1.00000
F7 F 0.80111 0.41541 0.49464 1.00000
F8 F 0.10230 0.21365 0.15153 1.00000
F9 F 0.53530 0.47022 0.16855 1.00000
F10 F 0.07155 0.69689 0.17162 1.00000
F11 F 0.65903 0.96824 0.15143 1.00000
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