Sc4(Al8Ni3)3

Alexandria ALEX

Alex-ID: agm008596458 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sc4(Al8Ni3)3

Alex-ID

agm008596458

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

561.63

Å³

晶胞参数 a

7.2287

晶胞参数 b

7.2330

晶胞参数 c

12.6159

α 角

79.10

β 角

84.49

γ 角

60.12

组成

元素组成（原子分数）

组成信息

化学式

Sc4(Al8Ni3)3

4.00 · 10.8%

24.00 · 64.9%

9.00 · 24.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5690

eV/atom

校正后总能量

-188.3260

原始总能量

-188.3260

电子结构

间接带隙

0.0000

直接带隙

0.0127

费米能级态密度

9.7566

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C24_1_spg2

分解产物

Sc4(Al8Ni3)3

计算时间

2024-11-09 10:32:08.948776

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: agm008596458).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008596458
data_agm008596458
_cell_length_a     7.22874
_cell_length_b     7.23303
_cell_length_c     12.61594
_cell_angle_alpha  79.10494
_cell_angle_beta   84.49131
_cell_angle_gamma  60.11901
_cell_volume       561.63145
_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 0.83156 0.56268 0.80713 1.00000
  Sc2 Sc 0.16844 0.43732 0.19287 1.00000
  Sc3 Sc 0.50115 0.23290 0.80711 1.00000
  Sc4 Sc 0.49885 0.76710 0.19289 1.00000
  Al1 Al 0.16650 0.51157 0.94532 1.00000
  Al2 Al 0.83350 0.48843 0.05468 1.00000
  Al3 Al 0.16648 0.97923 0.56148 1.00000
  Al4 Al 0.83352 0.02077 0.43852 1.00000
  Al5 Al 0.83326 0.64729 0.55938 1.00000
  Al6 Al 0.16674 0.35271 0.44062 1.00000
  Al7 Al 0.83459 0.38625 0.32948 1.00000
  Al8 Al 0.16541 0.61375 0.67052 1.00000
  Al9 Al 0.49658 0.94389 0.67077 1.00000
  Al10 Al 0.50342 0.05611 0.32923 1.00000
  Al11 Al 0.83655 0.27319 0.66938 1.00000
  Al12 Al 0.16345 0.72681 0.33062 1.00000
  Al13 Al 0.50664 0.85176 0.94525 1.00000
  Al14 Al 0.49336 0.14824 0.05475 1.00000
  Al15 Al 0.82809 0.18604 0.95757 1.00000
  Al16 Al 0.17191 0.81396 0.04243 1.00000
  Al17 Al 0.50011 0.68660 0.44062 1.00000
  Al18 Al 0.49989 0.31340 0.55938 1.00000
  Al19 Al 0.83659 0.88695 0.18372 1.00000
  Al20 Al 0.16341 0.11305 0.81628 1.00000
  Al21 Al 0.38004 0.68136 0.81529 1.00000
  Al22 Al 0.61996 0.31864 0.18471 1.00000
  Al23 Al 0.94725 0.89758 0.81629 1.00000
  Al24 Al 0.05275 0.10242 0.18371 1.00000
  Ni1 Ni 0.50728 0.61334 0.63815 1.00000
  Ni2 Ni 0.49272 0.38666 0.36185 1.00000
  Ni3 Ni 0.82959 0.82946 0.00004 1.00000
  Ni4 Ni 0.17041 0.17054 0.99996 1.00000
  Ni5 Ni 0.83335 0.70540 0.36186 1.00000
  Ni6 Ni 0.16665 0.29460 0.63814 1.00000
  Ni7 Ni 0.82578 0.95398 0.63783 1.00000
  Ni8 Ni 0.17422 0.04602 0.36217 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000

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