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AlSi9Ni16

Alexandria ALEX

Alex-ID: agm005264948 · 空间群: Ama2 (#40)

Alexandria Database API

基础信息

化学式
AlSi9Ni16
Alex-ID
agm005264948
元素数
3
位点数
52
空间群
Ama2 (#40)
晶系
orthorhombic
体积
585.50
ų
晶胞参数 a
7.0905
Å
晶胞参数 b
7.0905
Å
晶胞参数 c
12.1112
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.94
°

组成

元素组成（原子分数）
组成信息
化学式
AlSi9Ni16
Al
2.00 · 3.8%
Si
18.00 · 34.6%
Ni
32.00 · 61.5%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.5389
eV/atom
校正后总能量
-318.2146
eV
原始总能量
-318.2146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.2418
总磁矩
0.0000
μB

其他信息

原型 ID

AB9C16_1_spg40

分解产物

AlSiNi2 SiNi SiNi2

计算时间

2024-10-03 22:09:21

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264948).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005264948
data_agm005264948
_cell_length_a     7.09052
_cell_length_b     7.09052
_cell_length_c     12.11120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.93560
_cell_volume       585.49605
_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 0.28422 0.65283 0.25000 1.00000
  Al2 Al 0.34717 0.71578 0.75000 1.00000
  Si1 Si 0.41177 0.41457 0.40619 1.00000
  Si2 Si 0.58543 0.58823 0.59381 1.00000
  Si3 Si 0.41177 0.41457 0.09381 1.00000
  Si4 Si 0.58543 0.58823 0.90619 1.00000
  Si5 Si 0.15727 0.15770 0.85762 1.00000
  Si6 Si 0.84230 0.84273 0.14238 1.00000
  Si7 Si 0.15727 0.15770 0.64238 1.00000
  Si8 Si 0.84230 0.84273 0.35762 1.00000
  Si9 Si 0.00649 0.38391 0.40021 1.00000
  Si10 Si 0.61609 0.99351 0.59979 1.00000
  Si11 Si 0.00649 0.38391 0.09979 1.00000
  Si12 Si 0.61609 0.99351 0.90021 1.00000
  Si13 Si 0.99711 0.62213 0.60709 1.00000
  Si14 Si 0.37787 0.00289 0.39291 1.00000
  Si15 Si 0.99711 0.62213 0.89291 1.00000
  Si16 Si 0.37787 0.00289 0.10709 1.00000
  Si17 Si 0.71925 0.33557 0.75000 1.00000
  Si18 Si 0.66443 0.28075 0.25000 1.00000
  Ni1 Ni 0.10369 0.71768 0.42411 1.00000
  Ni2 Ni 0.28232 0.89631 0.57589 1.00000
  Ni3 Ni 0.10369 0.71768 0.07589 1.00000
  Ni4 Ni 0.28232 0.89631 0.92411 1.00000
  Ni5 Ni 0.88900 0.28157 0.57912 1.00000
  Ni6 Ni 0.71843 0.11100 0.42088 1.00000
  Ni7 Ni 0.88900 0.28157 0.92088 1.00000
  Ni8 Ni 0.71843 0.11100 0.07912 1.00000
  Ni9 Ni 0.12803 0.12834 0.44158 1.00000
  Ni10 Ni 0.87166 0.87197 0.55842 1.00000
  Ni11 Ni 0.12803 0.12834 0.05842 1.00000
  Ni12 Ni 0.87166 0.87197 0.94158 1.00000
  Ni13 Ni 0.58467 0.57363 0.25000 1.00000
  Ni14 Ni 0.42637 0.41533 0.75000 1.00000
  Ni15 Ni 0.74855 0.51714 0.44321 1.00000
  Ni16 Ni 0.48286 0.25145 0.55679 1.00000
  Ni17 Ni 0.74855 0.51714 0.05679 1.00000
  Ni18 Ni 0.48286 0.25145 0.94321 1.00000
  Ni19 Ni 0.24896 0.48316 0.55969 1.00000
  Ni20 Ni 0.51684 0.75104 0.44031 1.00000
  Ni21 Ni 0.24896 0.48316 0.94031 1.00000
  Ni22 Ni 0.51684 0.75104 0.05969 1.00000
  Ni23 Ni 0.93355 0.55758 0.25000 1.00000
  Ni24 Ni 0.44242 0.06645 0.75000 1.00000
  Ni25 Ni 0.06196 0.42282 0.75000 1.00000
  Ni26 Ni 0.57718 0.93804 0.25000 1.00000
  Ni27 Ni 0.94277 0.17011 0.25000 1.00000
  Ni28 Ni 0.82989 0.05723 0.75000 1.00000
  Ni29 Ni 0.07864 0.86285 0.75000 1.00000
  Ni30 Ni 0.13715 0.92136 0.25000 1.00000
  Ni31 Ni 0.74425 0.68925 0.75000 1.00000
  Ni32 Ni 0.31075 0.25575 0.25000 1.00000
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