Nb12VSn6
Alexandria ALEXAlex-ID: agm003689697 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_24_spg148
Nb6Sn5 V3Sn Nb3Sn
2022-04-13 08:22:38.640056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003689697).
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 agm003689697
data_agm003689697
_cell_length_a 7.17212
_cell_length_b 7.17212
_cell_length_c 7.17212
_cell_angle_alpha 90.75298
_cell_angle_beta 90.75298
_cell_angle_gamma 90.75298
_cell_volume 368.83262
_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 0.80837 0.51607 0.43288 1.00000
Nb2 Nb 0.43288 0.80837 0.51607 1.00000
Nb3 Nb 0.51607 0.43288 0.80837 1.00000
Nb4 Nb 0.19163 0.48393 0.56712 1.00000
Nb5 Nb 0.56712 0.19163 0.48393 1.00000
Nb6 Nb 0.48393 0.56712 0.19163 1.00000
Nb7 Nb 0.05800 0.13908 0.36953 1.00000
Nb8 Nb 0.86092 0.63047 0.94200 1.00000
Nb9 Nb 0.63047 0.94200 0.86092 1.00000
Nb10 Nb 0.94200 0.86092 0.63047 1.00000
Nb11 Nb 0.13908 0.36953 0.05800 1.00000
Nb12 Nb 0.36953 0.05800 0.13908 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.72784 0.87888 0.26271 1.00000
Sn2 Sn 0.73729 0.27216 0.12112 1.00000
Sn3 Sn 0.12112 0.73729 0.27216 1.00000
Sn4 Sn 0.27216 0.12112 0.73729 1.00000
Sn5 Sn 0.26271 0.72784 0.87888 1.00000
Sn6 Sn 0.87888 0.26271 0.72784 1.00000
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