Nb2VBr
Alexandria ALEXAlex-ID: agm002900985 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_234_spg122
Nb17V NbV2 Nb3Br7
2020-06-28 05:33:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002900985).
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 agm002900985
data_agm002900985
_cell_length_a 3.89788
_cell_length_b 3.89788
_cell_length_c 10.34102
_cell_angle_alpha 79.13667
_cell_angle_beta 79.13667
_cell_angle_gamma 90.00000
_cell_volume 151.43242
_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 0.62322 0.12500 0.25000 1.00000
Nb2 Nb 0.12678 0.62500 0.25000 1.00000
Nb3 Nb 0.37500 0.37678 0.75000 1.00000
Nb4 Nb 0.87500 0.87322 0.75000 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Br2 Br 0.75000 0.25000 0.50000 1.00000
V1 V 0.50000 0.50000 0.00000 1.00000
V2 V 0.25000 0.75000 0.50000 1.00000
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