Zr5Nb3
Alexandria ALEXAlex-ID: agm013679991 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_346_spg63
ZrNb17 Zr
2024-10-23 01:19:42.231451
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013679991).
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 agm013679991
data_agm013679991
_cell_length_a 4.85279
_cell_length_b 7.23617
_cell_length_c 9.66125
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 339.26073
_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
Zr1 Zr 0.00000 0.35683 0.50000 1.00000
Zr2 Zr 0.50000 0.63714 0.50000 1.00000
Zr3 Zr 0.00000 0.64418 0.75199 1.00000
Zr4 Zr 0.50000 0.35582 0.74801 1.00000
Zr5 Zr 0.00000 0.36286 0.00000 1.00000
Zr6 Zr 0.50000 0.64317 0.00000 1.00000
Zr7 Zr 0.50000 0.35582 0.25199 1.00000
Zr8 Zr 0.00000 0.64418 0.24801 1.00000
Zr9 Zr 0.00000 0.90187 0.50000 1.00000
Zr10 Zr 0.50000 0.09813 0.00000 1.00000
Nb1 Nb 0.50000 0.11457 0.50000 1.00000
Nb2 Nb 0.00000 0.10255 0.76119 1.00000
Nb3 Nb 0.50000 0.89745 0.73881 1.00000
Nb4 Nb 0.00000 0.88543 0.00000 1.00000
Nb5 Nb 0.50000 0.89745 0.26119 1.00000
Nb6 Nb 0.00000 0.10255 0.23881 1.00000
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