AlV3Si
Alexandria ALEXAlex-ID: agm003705183 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4981_spg15
Al3V V3Si V5Si3
2022-04-15 10:39:48.687777
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003705183).
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 agm003705183
data_agm003705183
_cell_length_a 5.12991
_cell_length_b 7.48884
_cell_length_c 7.48884
_cell_angle_alpha 85.31353
_cell_angle_beta 96.98928
_cell_angle_gamma 96.98928
_cell_volume 282.78546
_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
Al1 Al 0.84612 0.56443 0.22794 1.00000
Al2 Al 0.65388 0.77206 0.43557 1.00000
Al3 Al 0.15388 0.43557 0.77206 1.00000
Al4 Al 0.34612 0.22794 0.56443 1.00000
V1 V 0.53027 0.33176 0.03929 1.00000
V2 V 0.96973 0.96071 0.66824 1.00000
V3 V 0.46973 0.66824 0.96071 1.00000
V4 V 0.03027 0.03929 0.33176 1.00000
V5 V 0.96172 0.71032 0.91473 1.00000
V6 V 0.53828 0.08527 0.28968 1.00000
V7 V 0.03828 0.28968 0.08527 1.00000
V8 V 0.46172 0.91473 0.71032 1.00000
V9 V 0.34406 0.46998 0.30324 1.00000
V10 V 0.15594 0.69676 0.53002 1.00000
V11 V 0.65594 0.53002 0.69676 1.00000
V12 V 0.84406 0.30324 0.46998 1.00000
Si1 Si 0.25000 0.02992 0.97008 1.00000
Si2 Si 0.75000 0.97008 0.02992 1.00000
Si3 Si 0.25000 0.78672 0.21328 1.00000
Si4 Si 0.75000 0.21328 0.78672 1.00000
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