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Sc4Si3Ni4

Alexandria ALEX

Alex-ID: agm005508482 · 空间群: Immm (#71)

基础信息

化学式
Sc4Si3Ni4
Alex-ID
agm005508482
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
169.77
ų
晶胞参数 a
8.5757
Å
晶胞参数 b
8.5757
Å
晶胞参数 c
8.5757
Å
α 角
160.89
°
β 角
124.35
°
γ 角
59.39
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4Si3Ni4
Ni
4.00 · 36.4%
Sc
4.00 · 36.4%
Si
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.4826
eV/atom
形成能
-0.3367
eV/atom
校正后总能量
-68.4340
eV
原始总能量
-68.4340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
8.9581
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

ScSiNi ScNi

计算时间

2023-03-15 10:47:54.358993

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: agm005508482).

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 agm005508482
data_agm005508482
_cell_length_a     8.57570
_cell_length_b     8.57570
_cell_length_c     8.57570
_cell_angle_alpha  160.89285
_cell_angle_beta   124.34975
_cell_angle_gamma  59.39268
_cell_volume       169.76798
_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
  Ni1 Ni 0.22826 0.72826 0.50000 1.00000
  Ni2 Ni 0.77174 0.27174 0.50000 1.00000
  Ni3 Ni 0.15823 0.50000 0.65823 1.00000
  Ni4 Ni 0.84177 0.50000 0.34177 1.00000
  Sc1 Sc 0.83662 0.65287 0.18375 1.00000
  Sc2 Sc 0.16338 0.34713 0.81625 1.00000
  Sc3 Sc 0.53088 0.34713 0.18375 1.00000
  Sc4 Sc 0.46912 0.65287 0.81625 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.90047 0.90047 1.00000 1.00000
  Si3 Si 0.09953 0.09953 0.00000 1.00000
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