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ZnSi2Ni3

Alexandria ALEX

Alex-ID: agm005679366 · 空间群: P6/mmm (#191)

基础信息

化学式
ZnSi2Ni3
Alex-ID
agm005679366
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
79.63
ų
晶胞参数 a
3.7203
Å
晶胞参数 b
4.9715
Å
晶胞参数 c
4.9715
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnSi2Ni3
Zn
1.00 · 16.7%
Si
2.00 · 33.3%
Ni
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.4171
eV/atom
校正后总能量
-31.9782
eV
原始总能量
-31.9782
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0244
eV
费米能级态密度
3.1953
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_321_spg183

分解产物

Zn3SiNi2 SiNi SiNi2

计算时间

2023-08-24 22:21:54.599894

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: agm005679366).

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 agm005679366
data_agm005679366
_cell_length_a     3.72032
_cell_length_b     4.97148
_cell_length_c     4.97148
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.63110
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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