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Ca(SiNi3)2

Alexandria ALEX

Alex-ID: agm005657154 · 空间群: Immm (#71)

基础信息

化学式
Ca(SiNi3)2
Alex-ID
agm005657154
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
125.89
ų
晶胞参数 a
3.8827
Å
晶胞参数 b
6.1269
Å
晶胞参数 c
6.1269
Å
α 角
69.45
°
β 角
71.49
°
γ 角
71.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(SiNi3)2
Ca
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2175
eV/atom
形成能
-0.2509
eV/atom
校正后总能量
-49.8096
eV
原始总能量
-49.8096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
4.3858
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_666_spg71

分解产物

Ca5Si8Ni17 SiNi3 CaSi2Ni9

计算时间

2023-07-09 13:20:28.415252

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: agm005657154).

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 agm005657154
data_agm005657154
_cell_length_a     3.88273
_cell_length_b     6.12695
_cell_length_c     6.12695
_cell_angle_alpha  69.45326
_cell_angle_beta   71.48859
_cell_angle_gamma  71.48860
_cell_volume       125.88880
_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
  Ca1 Ca 1.00000 0.00000 0.00000 1.00000
  Si1 Si 0.30653 0.69353 0.69353 1.00000
  Si2 Si 0.69347 0.30647 0.30647 1.00000
  Ni1 Ni 0.19293 0.12431 0.48988 1.00000
  Ni2 Ni 0.80707 0.87569 0.51012 1.00000
  Ni3 Ni 0.80707 0.51012 0.87569 1.00000
  Ni4 Ni 0.50000 0.69032 0.30968 1.00000
  Ni5 Ni 0.50000 0.30968 0.69032 1.00000
  Ni6 Ni 0.19293 0.48988 0.12431 1.00000
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