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Li12Tl6In

Alexandria ALEX

Alex-ID: agm006113087 · 空间群: R-3 (#148)

基础信息

化学式
Li12Tl6In
Alex-ID
agm006113087
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
393.13
ų
晶胞参数 a
7.7878
Å
晶胞参数 b
7.7878
Å
晶胞参数 c
7.7878
Å
α 角
107.02
°
β 角
107.02
°
γ 角
107.02
°

组成

元素组成(原子分数)
组成信息
化学式
Li12Tl6In
Li
12.00 · 63.2%
Tl
6.00 · 31.6%
In
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-0.1607
eV/atom
校正后总能量
-42.9863
eV
原始总能量
-42.9863
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
9.1953
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_35_spg148

分解产物

Li2Tl Li2In Li4Tl3

计算时间

2023-08-25 22:29:06.879451

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: agm006113087).

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 agm006113087
data_agm006113087
_cell_length_a     7.78779
_cell_length_b     7.78779
_cell_length_c     7.78779
_cell_angle_alpha  107.02114
_cell_angle_beta   107.02114
_cell_angle_gamma  107.02114
_cell_volume       393.13135
_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 0.47398 0.18217 0.59324 1.00000
  Li2 Li 0.18217 0.59324 0.47398 1.00000
  Li3 Li 0.59324 0.47398 0.18217 1.00000
  Li4 Li 0.52602 0.81783 0.40676 1.00000
  Li5 Li 0.81783 0.40676 0.52602 1.00000
  Li6 Li 0.40676 0.52602 0.81783 1.00000
  Li7 Li 0.27211 0.13437 0.83469 1.00000
  Li8 Li 0.16531 0.72789 0.86563 1.00000
  Li9 Li 0.86563 0.16531 0.72789 1.00000
  Li10 Li 0.72789 0.86563 0.16531 1.00000
  Li11 Li 0.83469 0.27211 0.13437 1.00000
  Li12 Li 0.13437 0.83469 0.27211 1.00000
  Tl1 Tl 0.08754 0.20694 0.46936 1.00000
  Tl2 Tl 0.79306 0.53064 0.91246 1.00000
  Tl3 Tl 0.53064 0.91246 0.79306 1.00000
  Tl4 Tl 0.91246 0.79306 0.53064 1.00000
  Tl5 Tl 0.20694 0.46936 0.08754 1.00000
  Tl6 Tl 0.46936 0.08754 0.20694 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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