Li11Zn4

Alexandria ALEX

Alex-ID: agm005536637 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

Li11Zn4

Alex-ID

agm005536637

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

508.61

Å³

晶胞参数 a

5.1044

晶胞参数 b

9.9821

晶胞参数 c

9.9821

α 角

90.00

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

Li11Zn4

22.00 · 73.3%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0752

eV/atom

形成能

-0.0408

eV/atom

校正后总能量

-53.5554

原始总能量

-53.5554

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.5772

总磁矩

0.0000

μB

其他信息

原型 ID

A4B11_0_spg136

分解产物

Li2Zn Li

计算时间

2023-05-28 06:21:43.187280

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: agm005536637).

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 agm005536637
data_agm005536637
_cell_length_a     5.10441
_cell_length_b     9.98207
_cell_length_c     9.98207
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.61222
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.39332 0.60668 1.00000
  Li4 Li 0.00000 0.60668 0.39332 1.00000
  Li5 Li 0.50000 0.89332 0.89332 1.00000
  Li6 Li 0.50000 0.10668 0.10668 1.00000
  Li7 Li 0.00000 0.04795 0.27579 1.00000
  Li8 Li 0.00000 0.95205 0.72421 1.00000
  Li9 Li 0.50000 0.22421 0.54795 1.00000
  Li10 Li 0.50000 0.77579 0.45205 1.00000
  Li11 Li 0.50000 0.45205 0.77579 1.00000
  Li12 Li 0.50000 0.54795 0.22421 1.00000
  Li13 Li 0.00000 0.27579 0.04795 1.00000
  Li14 Li 0.00000 0.72421 0.95205 1.00000
  Li15 Li 0.24613 0.30505 0.30505 1.00000
  Li16 Li 0.24613 0.69495 0.69495 1.00000
  Li17 Li 0.74613 0.19495 0.80505 1.00000
  Li18 Li 0.74613 0.80505 0.19495 1.00000
  Li19 Li 0.25387 0.19495 0.80505 1.00000
  Li20 Li 0.25387 0.80505 0.19495 1.00000
  Li21 Li 0.75387 0.30505 0.30505 1.00000
  Li22 Li 0.75387 0.69495 0.69495 1.00000
  Zn1 Zn 0.00000 0.13429 0.52764 1.00000
  Zn2 Zn 0.00000 0.86571 0.47236 1.00000
  Zn3 Zn 0.50000 0.97236 0.63429 1.00000
  Zn4 Zn 0.50000 0.02764 0.36571 1.00000
  Zn5 Zn 0.50000 0.36571 0.02764 1.00000
  Zn6 Zn 0.50000 0.63429 0.97236 1.00000
  Zn7 Zn 0.00000 0.52764 0.13429 1.00000
  Zn8 Zn 0.00000 0.47236 0.86571 1.00000

获取直接链接