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Li23Zn6Ru

Alexandria ALEX

Alex-ID: agm006090959 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Li23Zn6Ru
Alex-ID
agm006090959
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
508.67
ų
晶胞参数 a
8.9602
Å
晶胞参数 b
8.9602
Å
晶胞参数 c
8.9602
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li23Zn6Ru
Li
23.00 · 76.7%
Zn
6.00 · 20.0%
Ru
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0832
eV/atom
形成能
-0.0038
eV/atom
校正后总能量
-61.0771
eV
原始总能量
-61.0771
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
17.3291
总磁矩
0.0027
μB

其他信息

原型 ID

AB6C23_2_spg225

分解产物

Li2Zn Li Ru

计算时间

2023-08-07 09:43:22.571310

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: agm006090959).

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 agm006090959
data_agm006090959
_cell_length_a     8.96020
_cell_length_b     8.96020
_cell_length_c     8.96020
_cell_angle_alpha  60.00002
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       508.67256
_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 0.62992 0.12336 0.12336 1.00000
  Li2 Li 0.37008 0.87664 0.87664 1.00000
  Li3 Li 0.12336 0.12336 0.62992 1.00000
  Li4 Li 0.12336 0.12336 0.12336 1.00000
  Li5 Li 0.87664 0.87664 0.37008 1.00000
  Li6 Li 0.87664 0.87664 0.87664 1.00000
  Li7 Li 0.12336 0.62992 0.12336 1.00000
  Li8 Li 0.87664 0.37008 0.87664 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.00000 0.00000 0.50000 1.00000
  Li11 Li 0.50000 0.00000 0.00000 1.00000
  Li12 Li 0.00000 0.50000 0.50000 1.00000
  Li13 Li 0.50000 0.00000 0.50000 1.00000
  Li14 Li 0.00000 0.50000 0.00000 1.00000
  Li15 Li 0.86507 0.37831 0.37831 1.00000
  Li16 Li 0.13493 0.62169 0.62169 1.00000
  Li17 Li 0.37831 0.37831 0.86507 1.00000
  Li18 Li 0.37831 0.37831 0.37831 1.00000
  Li19 Li 0.62169 0.62169 0.13493 1.00000
  Li20 Li 0.62169 0.62169 0.62169 1.00000
  Li21 Li 0.37831 0.86507 0.37831 1.00000
  Li22 Li 0.62169 0.13493 0.62169 1.00000
  Li23 Li 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.73739 0.73739 0.26261 1.00000
  Zn2 Zn 0.26261 0.26261 0.73739 1.00000
  Zn3 Zn 0.73739 0.26261 0.26261 1.00000
  Zn4 Zn 0.26261 0.73739 0.73739 1.00000
  Zn5 Zn 0.73739 0.26261 0.73739 1.00000
  Zn6 Zn 0.26261 0.73739 0.26261 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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