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Li8(ZnIn)3

Alexandria ALEX

Alex-ID: agm005695831 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li8(ZnIn)3
Alex-ID
agm005695831
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
250.64
ų
晶胞参数 a
4.3966
Å
晶胞参数 b
10.1407
Å
晶胞参数 c
7.8832
Å
α 角
130.03
°
β 角
106.19
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li8(ZnIn)3
Li
8.00 · 57.1%
Zn
3.00 · 21.4%
In
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.1540
eV/atom
校正后总能量
-29.6096
eV
原始总能量
-29.6096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9578
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_24_spg71

分解产物

Li3ZnIn Li2ZnIn

计算时间

2023-06-29 10:22:29.853851

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: agm005695831).

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 agm005695831
data_agm005695831
_cell_length_a     4.39663
_cell_length_b     10.14069
_cell_length_c     7.88318
_cell_angle_alpha  130.02976
_cell_angle_beta   106.19226
_cell_angle_gamma  90.00000
_cell_volume       250.64260
_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 0.36452 0.07792 0.72903 1.00000
  Li2 Li 0.63548 0.92208 0.27097 1.00000
  Li3 Li 0.36452 0.65111 0.72903 1.00000
  Li4 Li 0.63548 0.34889 0.27097 1.00000
  Li5 Li 0.12199 0.75101 0.24397 1.00000
  Li6 Li 0.87801 0.24899 0.75603 1.00000
  Li7 Li 0.12199 0.49296 0.24397 1.00000
  Li8 Li 0.87801 0.50704 0.75603 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.85863 0.00000 1.00000
  Zn3 Zn 1.00000 0.14137 1.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.22292 0.22292 0.44584 1.00000
  In3 In 0.77708 0.77708 0.55416 1.00000
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