Sc3(FeSi3)2
Alexandria ALEXAlex-ID: agm005222771 · 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
A2B3C6_835_spg64
Sc2Fe3Si5 FeSi2 ScSi
2024-10-08 22:01:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222771).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005222771
data_agm005222771
_cell_length_a 5.08633
_cell_length_b 9.51742
_cell_length_c 14.51524
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 74.50159
_cell_volume 677.11425
_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
Sc1 Sc 0.53413 0.93173 0.82178 1.00000
Sc2 Sc 0.46587 0.06827 0.17822 1.00000
Sc3 Sc 0.96587 0.06827 0.32178 1.00000
Sc4 Sc 0.03413 0.93173 0.67822 1.00000
Sc5 Sc 0.78642 0.42717 0.81842 1.00000
Sc6 Sc 0.21358 0.57283 0.18158 1.00000
Sc7 Sc 0.71358 0.57283 0.31842 1.00000
Sc8 Sc 0.28642 0.42717 0.68158 1.00000
Sc9 Sc 0.87398 0.25203 0.59196 1.00000
Sc10 Sc 0.12602 0.74797 0.40804 1.00000
Sc11 Sc 0.62602 0.74797 0.09196 1.00000
Sc12 Sc 0.37398 0.25203 0.90804 1.00000
Fe1 Fe 0.95540 0.08919 0.87828 1.00000
Fe2 Fe 0.04460 0.91081 0.12172 1.00000
Fe3 Fe 0.54460 0.91081 0.37828 1.00000
Fe4 Fe 0.45540 0.08919 0.62172 1.00000
Fe5 Fe 0.50000 0.50000 0.50000 1.00000
Fe6 Fe 0.00000 0.50000 0.50000 1.00000
Fe7 Fe 0.50000 0.50000 0.00000 1.00000
Fe8 Fe 0.00000 0.50000 0.00000 1.00000
Si1 Si 0.64191 0.71619 0.48824 1.00000
Si2 Si 0.35809 0.28381 0.51176 1.00000
Si3 Si 0.85809 0.28381 0.98824 1.00000
Si4 Si 0.14191 0.71619 0.01176 1.00000
Si5 Si 0.66053 0.17894 0.75000 1.00000
Si6 Si 0.83947 0.82106 0.25000 1.00000
Si7 Si 0.33947 0.82106 0.25000 1.00000
Si8 Si 0.16053 0.17894 0.75000 1.00000
Si9 Si 0.24954 1.00000 0.50000 1.00000
Si10 Si 0.74954 1.00000 0.00000 1.00000
Si11 Si 0.75046 0.00000 0.50000 1.00000
Si12 Si 0.25046 0.00000 0.00000 1.00000
Si13 Si 0.72494 0.55013 0.63383 1.00000
Si14 Si 0.27506 0.44987 0.36617 1.00000
Si15 Si 0.77506 0.44987 0.13383 1.00000
Si16 Si 0.22494 0.55013 0.86617 1.00000
Si17 Si 0.58568 0.82864 0.64233 1.00000
Si18 Si 0.41432 0.17136 0.35767 1.00000
Si19 Si 0.91432 0.17136 0.14233 1.00000
Si20 Si 0.08568 0.82864 0.85767 1.00000
Si21 Si 0.66208 0.67584 0.91623 1.00000
Si22 Si 0.33792 0.32416 0.08377 1.00000
Si23 Si 0.83792 0.32416 0.41623 1.00000
Si24 Si 0.16208 0.67584 0.58377 1.00000
