Nb5(SiSn)2
Alexandria ALEXAlex-ID: agm005563705 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_567_spg64
Nb5Si2Sn Nb5Si3 NbSn2
2023-06-03 09:18:15.932545
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005563705).
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 agm005563705
data_agm005563705
_cell_length_a 6.84480
_cell_length_b 6.78218
_cell_length_c 7.92691
_cell_angle_alpha 90.00000
_cell_angle_beta 64.42165
_cell_angle_gamma 90.00000
_cell_volume 331.92406
_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 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Nb3 Nb 0.44806 0.17585 0.76775 1.00000
Nb4 Nb 0.78418 0.82415 0.76775 1.00000
Nb5 Nb 0.28418 0.67585 0.76775 1.00000
Nb6 Nb 0.94806 0.32415 0.76775 1.00000
Nb7 Nb 0.55194 0.82415 0.23225 1.00000
Nb8 Nb 0.21582 0.17585 0.23225 1.00000
Nb9 Nb 0.71582 0.32415 0.23225 1.00000
Nb10 Nb 0.05194 0.67585 0.23225 1.00000
Si1 Si 0.12470 0.37734 1.00000 1.00000
Si2 Si 0.87530 0.62266 0.00000 1.00000
Si3 Si 0.37530 0.87734 0.00000 1.00000
Si4 Si 0.62470 0.12266 1.00000 1.00000
Sn1 Sn 0.21824 0.00000 0.56352 1.00000
Sn2 Sn 0.71824 0.50000 0.56352 1.00000
Sn3 Sn 0.78176 0.00000 0.43648 1.00000
Sn4 Sn 0.28176 0.50000 0.43648 1.00000
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