Zn12In17

Alexandria ALEX

Alex-ID: agm003238121 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Zn12In17

Alex-ID

agm003238121

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

646.24

Å³

晶胞参数 a

9.4335

晶胞参数 b

9.4335

晶胞参数 c

9.4335

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

Zn12In17

17.00 · 58.6%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.0938

eV/atom

形成能

0.0938

eV/atom

校正后总能量

-59.7022

原始总能量

-59.7022

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.4400

总磁矩

0.0000

μB

其他信息

原型 ID

A12B17_20_spg217

分解产物

In Zn

计算时间

2021-12-15 01:13:29.301162

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: agm003238121).

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 agm003238121
data_agm003238121
_cell_length_a     9.43348
_cell_length_b     9.43348
_cell_length_c     9.43348
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47120
_cell_angle_gamma  109.47120
_cell_volume       646.23986
_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
  In1 In 0.68745 0.28771 0.68745 1.00000
  In2 In 0.39974 0.71229 0.39974 1.00000
  In3 In 0.31255 1.00000 0.60026 1.00000
  In4 In 0.60026 1.00000 0.31255 1.00000
  In5 In 0.31255 0.60026 1.00000 1.00000
  In6 In 0.60026 0.31255 1.00000 1.00000
  In7 In 0.39974 0.39974 0.71229 1.00000
  In8 In 0.68745 0.68745 0.28771 1.00000
  In9 In 1.00000 0.60026 0.31255 1.00000
  In10 In 1.00000 0.31255 0.60026 1.00000
  In11 In 0.28771 0.68745 0.68745 1.00000
  In12 In 0.71229 0.39974 0.39974 1.00000
  In13 In 0.00000 0.33846 0.00000 1.00000
  In14 In 0.66154 0.66154 0.66154 1.00000
  In15 In 0.00000 0.00000 0.33846 1.00000
  In16 In 0.33846 0.00000 0.00000 1.00000
  In17 In 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.18090 0.81954 0.18090 1.00000
  Zn2 Zn 0.36136 0.18046 0.36136 1.00000
  Zn3 Zn 0.81910 1.00000 0.63864 1.00000
  Zn4 Zn 0.63864 1.00000 0.81910 1.00000
  Zn5 Zn 0.81910 0.63864 1.00000 1.00000
  Zn6 Zn 0.63864 0.81910 1.00000 1.00000
  Zn7 Zn 0.36136 0.36136 0.18046 1.00000
  Zn8 Zn 0.18090 0.18090 0.81954 1.00000
  Zn9 Zn 1.00000 0.63864 0.81910 1.00000
  Zn10 Zn 1.00000 0.81910 0.63864 1.00000
  Zn11 Zn 0.81954 0.18090 0.18090 1.00000
  Zn12 Zn 0.18046 0.36136 0.36136 1.00000

获取直接链接