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Sc6Si11Ni18

Alexandria ALEX

Alex-ID: agm005268779 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sc6Si11Ni18
Alex-ID
agm005268779
元素数
3
位点数
70
空间群
Immm (#71)
晶系
orthorhombic
体积
885.18
ų
晶胞参数 a
11.5920
Å
晶胞参数 b
11.5920
Å
晶胞参数 c
11.5920
Å
α 角
139.40
°
β 角
116.19
°
γ 角
78.43
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6Si11Ni18
Sc
12.00 · 17.1%
Si
22.00 · 31.4%
Ni
36.00 · 51.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7633
eV/atom
校正后总能量
-456.9331
eV
原始总能量
-456.9331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
29.3315
总磁矩
0.0000
μB

其他信息

原型 ID

A6B11C18_0_spg71

分解产物

Sc6Si11Ni18

计算时间

2023-01-01 22:41:51.905681

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: agm005268779).

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 agm005268779
data_agm005268779
_cell_length_a     11.59198
_cell_length_b     11.59198
_cell_length_c     11.59198
_cell_angle_alpha  139.39872
_cell_angle_beta   116.19148
_cell_angle_gamma  78.42625
_cell_volume       885.17742
_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 0.81071 0.31071 0.50000 1.00000
  Sc2 Sc 0.18929 0.68929 0.50000 1.00000
  Sc3 Sc 0.46923 0.28518 0.18405 1.00000
  Sc4 Sc 0.37004 0.87004 0.50000 1.00000
  Sc5 Sc 0.53077 0.71482 0.81595 1.00000
  Sc6 Sc 0.62996 0.12996 0.50000 1.00000
  Sc7 Sc 0.18269 0.79611 0.97880 1.00000
  Sc8 Sc 0.89887 0.71482 0.18405 1.00000
  Sc9 Sc 0.81731 0.20389 0.02120 1.00000
  Sc10 Sc 0.10113 0.28518 0.81595 1.00000
  Sc11 Sc 0.18269 0.20389 0.38658 1.00000
  Sc12 Sc 0.81731 0.79611 0.61342 1.00000
  Si1 Si 0.33154 0.50894 0.17739 1.00000
  Si2 Si 0.50000 0.76788 0.26788 1.00000
  Si3 Si 0.67519 0.10115 0.09001 1.00000
  Si4 Si 0.67442 0.50000 0.17442 1.00000
  Si5 Si 0.16678 0.88342 0.28336 1.00000
  Si6 Si 0.33154 0.15415 0.82261 1.00000
  Si7 Si 0.01115 0.10115 0.42596 1.00000
  Si8 Si 0.60007 0.88342 0.71664 1.00000
  Si9 Si 0.32481 0.41481 0.42596 1.00000
  Si10 Si 0.39993 0.11658 0.28336 1.00000
  Si11 Si 0.66846 0.84585 0.17739 1.00000
  Si12 Si 0.50000 0.23212 0.73212 1.00000
  Si13 Si 0.67519 0.58519 0.57404 1.00000
  Si14 Si 0.00000 0.00000 0.00000 1.00000
  Si15 Si 0.32481 0.89885 0.90999 1.00000
  Si16 Si 0.98885 0.41481 0.09001 1.00000
  Si17 Si 0.66846 0.49106 0.82261 1.00000
  Si18 Si 0.83322 0.11658 0.71664 1.00000
  Si19 Si 0.00000 0.50000 0.50000 1.00000
  Si20 Si 0.98885 0.89885 0.57404 1.00000
  Si21 Si 0.01115 0.58519 0.90999 1.00000
  Si22 Si 0.32558 0.50000 0.82558 1.00000
  Ni1 Ni 0.26864 0.63886 0.07604 1.00000
  Ni2 Ni 0.43718 0.80740 0.07604 1.00000
  Ni3 Ni 0.98728 0.88667 0.10061 1.00000
  Ni4 Ni 0.21394 0.11333 0.10061 1.00000
  Ni5 Ni 0.73136 0.80740 0.37022 1.00000
  Ni6 Ni 0.43718 0.36114 0.62978 1.00000
  Ni7 Ni 0.20979 0.37693 0.16714 1.00000
  Ni8 Ni 0.56282 0.63886 0.37022 1.00000
  Ni9 Ni 0.20979 0.04265 0.83286 1.00000
  Ni10 Ni 0.61821 0.00000 0.61821 1.00000
  Ni11 Ni 0.01272 0.11333 0.89939 1.00000
  Ni12 Ni 0.09354 0.42095 0.67260 1.00000
  Ni13 Ni 0.07552 0.80659 0.73107 1.00000
  Ni14 Ni 0.56874 0.56874 0.00000 1.00000
  Ni15 Ni 0.12653 0.61252 0.17463 1.00000
  Ni16 Ni 0.26864 0.19260 0.62978 1.00000
  Ni17 Ni 0.38179 0.00000 0.38179 1.00000
  Ni18 Ni 0.90646 0.57905 0.32740 1.00000
  Ni19 Ni 0.79021 0.62307 0.83286 1.00000
  Ni20 Ni 0.78606 0.88667 0.89939 1.00000
  Ni21 Ni 0.43790 0.61252 0.48600 1.00000
  Ni22 Ni 0.25165 0.57905 0.67260 1.00000
  Ni23 Ni 0.43790 0.95190 0.82537 1.00000
  Ni24 Ni 0.79021 0.95735 0.16714 1.00000
  Ni25 Ni 0.43126 0.43126 0.00000 1.00000
  Ni26 Ni 0.87347 0.04810 0.48600 1.00000
  Ni27 Ni 0.92448 0.19341 0.26893 1.00000
  Ni28 Ni 0.56282 0.19260 0.92396 1.00000
  Ni29 Ni 0.56210 0.04810 0.17463 1.00000
  Ni30 Ni 0.56210 0.38748 0.51400 1.00000
  Ni31 Ni 0.73136 0.36114 0.92396 1.00000
  Ni32 Ni 0.12653 0.95190 0.51400 1.00000
  Ni33 Ni 0.07552 0.34445 0.26893 1.00000
  Ni34 Ni 0.87347 0.38748 0.82537 1.00000
  Ni35 Ni 0.74835 0.42095 0.32740 1.00000
  Ni36 Ni 0.92448 0.65555 0.73107 1.00000
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