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Li7Ac3In2

Alexandria ALEX

Alex-ID: agm101263147 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li7Ac3In2
Alex-ID
agm101263147
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
318.87
ų
晶胞参数 a
10.5941
Å
晶胞参数 b
10.5941
Å
晶胞参数 c
10.5941
Å
α 角
33.29
°
β 角
33.29
°
γ 角
33.29
°

组成

元素组成（原子分数）
组成信息
化学式
Li7Ac3In2
Li
7.00 · 58.3%
Ac
3.00 · 25.0%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1061
eV/atom
形成能
-0.0651
eV/atom
校正后总能量
-32.0424
eV
原始总能量
-32.0424
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
10.8546
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Li13In3 LiAcIn Ac

计算时间

2025-05-16 23:09:18

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: agm101263147).

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 agm101263147
data_agm101263147
_cell_length_a     10.59407
_cell_length_b     10.59407
_cell_length_c     10.59407
_cell_angle_alpha  33.28691
_cell_angle_beta   33.28691
_cell_angle_gamma  33.28691
_cell_volume       318.87257
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.41992 0.41992 0.92275 1.00000
  Li3 Li 0.92275 0.41992 0.41992 1.00000
  Li4 Li 0.41992 0.92275 0.41992 1.00000
  Li5 Li 0.58008 0.58008 0.07725 1.00000
  Li6 Li 0.58008 0.07725 0.58008 1.00000
  Li7 Li 0.07725 0.58008 0.58008 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.85791 0.85791 0.85791 1.00000
  Ac3 Ac 0.14209 0.14209 0.14209 1.00000
  In1 In 0.66669 0.66669 0.66669 1.00000
  In2 In 0.33331 0.33331 0.33331 1.00000
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