Zn(GaNi)3

Alexandria ALEX

Alex-ID: agm005255221 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Zn(GaNi)3

Alex-ID

agm005255221

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

755.97

Å³

晶胞参数 a

9.9398

晶胞参数 b

9.9398

晶胞参数 c

9.9398

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Zn(GaNi)3

8.00 · 14.3%

24.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3679

eV/atom

校正后总能量

-242.3445

原始总能量

-242.3445

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.1264

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C3_100_spg230

分解产物

Zn(GaNi)3

计算时间

2022-12-19 12:35:49.827342

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: agm005255221).

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 agm005255221
data_agm005255221
_cell_length_a     9.93977
_cell_length_b     9.93977
_cell_length_c     9.93977
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       755.97332
_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 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.00000 0.50000 0.00000 1.00000
  Zn7 Zn 0.50000 0.00000 0.00000 1.00000
  Zn8 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.51124 0.76124 1.00000
  Ga2 Ga 0.75000 0.23876 0.48876 1.00000
  Ga3 Ga 0.76124 0.75000 0.51124 1.00000
  Ga4 Ga 0.51124 0.25000 0.76124 1.00000
  Ga5 Ga 0.01124 0.25000 0.26124 1.00000
  Ga6 Ga 0.73876 0.98876 0.75000 1.00000
  Ga7 Ga 0.51124 0.76124 0.75000 1.00000
  Ga8 Ga 0.23876 0.25000 0.48876 1.00000
  Ga9 Ga 0.01124 0.26124 0.75000 1.00000
  Ga10 Ga 0.25000 0.76124 0.51124 1.00000
  Ga11 Ga 0.98876 0.73876 0.25000 1.00000
  Ga12 Ga 0.23876 0.48876 0.75000 1.00000
  Ga13 Ga 0.25000 0.26124 0.01124 1.00000
  Ga14 Ga 0.26124 0.75000 0.01124 1.00000
  Ga15 Ga 0.48876 0.75000 0.23876 1.00000
  Ga16 Ga 0.76124 0.51124 0.25000 1.00000
  Ga17 Ga 0.75000 0.73876 0.98876 1.00000
  Ga18 Ga 0.75000 0.01124 0.26124 1.00000
  Ga19 Ga 0.25000 0.98876 0.73876 1.00000
  Ga20 Ga 0.26124 0.01124 0.25000 1.00000
  Ga21 Ga 0.98876 0.75000 0.73876 1.00000
  Ga22 Ga 0.25000 0.48876 0.23876 1.00000
  Ga23 Ga 0.73876 0.25000 0.98876 1.00000
  Ga24 Ga 0.48876 0.23876 0.25000 1.00000
  Ni1 Ni 0.00793 0.01586 0.75793 1.00000
  Ni2 Ni 0.50793 0.75000 0.99207 1.00000
  Ni3 Ni 0.01586 0.75793 0.00793 1.00000
  Ni4 Ni 0.24207 0.99207 0.98414 1.00000
  Ni5 Ni 0.75000 0.99207 0.50793 1.00000
  Ni6 Ni 0.25000 0.74207 0.75793 1.00000
  Ni7 Ni 0.75793 0.00793 0.01586 1.00000
  Ni8 Ni 0.74207 0.75793 0.25000 1.00000
  Ni9 Ni 0.98414 0.24207 0.99207 1.00000
  Ni10 Ni 0.75000 0.25793 0.24207 1.00000
  Ni11 Ni 0.00793 0.49207 0.25000 1.00000
  Ni12 Ni 0.49207 0.25000 0.00793 1.00000
  Ni13 Ni 0.99207 0.98414 0.24207 1.00000
  Ni14 Ni 0.25793 0.51586 0.50793 1.00000
  Ni15 Ni 0.50793 0.25793 0.51586 1.00000
  Ni16 Ni 0.24207 0.75000 0.25793 1.00000
  Ni17 Ni 0.51586 0.50793 0.25793 1.00000
  Ni18 Ni 0.49207 0.74207 0.48414 1.00000
  Ni19 Ni 0.99207 0.50793 0.75000 1.00000
  Ni20 Ni 0.75793 0.25000 0.74207 1.00000
  Ni21 Ni 0.25793 0.24207 0.75000 1.00000
  Ni22 Ni 0.48414 0.49207 0.74207 1.00000
  Ni23 Ni 0.25000 0.00793 0.49207 1.00000
  Ni24 Ni 0.74207 0.48414 0.49207 1.00000

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